Publications

This report presents the findings of the Chemical Compatibility Program developed to evaluate plastic packaging components that may be incorporated in packaging mixed-waste forms for transportation. Consistent with the methodology outlined in this report, the author performed the second phase of this experimental program to determine the effects of simulant Hanford tank mixed wastes on packaging seal materials. That effort involved the comprehensive testing of five plastic liner materials in an aqueous mixed-waste simulant. The testing protocol involved exposing the materials to {approximately}143, 286, 571, and 3,670 krad of gamma radiation and was followed by 7-, 14-, 28-, 180-day exposures to the waste simulant at 18, 50, and 60 C. Ethylene propylene diene monomer (EPDM) rubber samples subjected to the same protocol were then evaluated by measuring seven material properties: specific gravity, dimensional changes, mass changes, hardness, compression set, vapor transport rates, and tensile properties. The author has determined that EPDM rubber has excellent resistance to radiation, this simulant, and a combination of these factors. These results suggest that EPDM is an excellent seal material to withstand aqueous mixed wastes having similar composition to the one used in this study.

The accumulation of hydrogen is usually an undesirable occurrence because buildup in sealed systems pose explosion hazards under certain conditions. Hydrogen scavengers, or getters, can avert these problems by removing hydrogen from such environments. This paper provides a review of a number of reversible and irreversible getters that potentially could be used to reduce the buildup of hydrogen gas in containers for the transport of radioactive materials. In addition to describing getters that have already been used for such purposes, novel getters that might find application in future transport packages are also discussed. This paper also discusses getter material poisoning, the use of getters in packaging, the effects of radiation on getters, the compatibility of getters with packaging, design considerations, regulatory precedents, and makes general recommendations for the materials that have the greatest applicability in transport packaging. At this time, the Pacific Northwest National Laboratory composite getter, DEB [1,4-(phenylethylene)benzene] or similar polymer-based getters, and a manganese dioxide-based getter appear to be attractive candidates that should be further evaluated. These getters potentially can help prevent pressurization from radiolytic reactions in transportation packaging.

Finite elements are routinely used for analysis of real world problems in a wide range of engineering disciplines. The types of problems for which these are used include, but are not limited to, structural engineering, materials science, heat transfer, optics and electromagnetics. While linearity is a good assumption to start with in many problems, reasonable solutions to real-life problems require them to be treated as non-linear. It is, therefore, necessary that the users of finite element codes be aware of the capabilities and limitations of their analysis tools.

As the Sandia National Laboratories' Environmental Restoration (ER) project moves toward closure, the project's experiences--including a number of successes in the public participation arena--suggest it is time for a new, more interactive model for future government-citizen involvement. This model would strive to improve the quality of public interaction with the Department of Energy (DOE) and Sandia, by using subject-specific working groups and aiming for long-term trustful relationships with the community. It would make use of interactive techniques, fewer formal public forums, and a variety of polling and communication technologies to improve information gathering and exchange.

Fracture transmissivity and detailed aperture fields are measured in analog fractures specially designed to evaluate the utility of the Reynolds equation. The authors employ a light transmission technique with well-defined accuracy ({approximately}1% error) to measure aperture fields at high spatial resolution ({approximately}0.015 cm). A Hele-Shaw cell is used to confirm the approach by demonstrating agreement between experimental transmissivity, simulated transmissivity on the measured aperture field, and the parallel plate law. In the two rough-walled analog fractures considered, the discrepancy between the experimental and numerical estimates of fracture transmissivity was sufficiently large ({approximately} 22--47%) to exclude numerical and experimental errors (< 2%)as a source. They conclude that the three-dimensional character of the flow field is important for fully describing fluid flow in the two rough-walled fractures considered, and that the approach of depth averaging inherent in the formulation of the Reynolds equation is inadequate. They also explore the effects of spatial resolution, aperture measurement technique, and alternative definitions for link transmissivities in the finite-difference formulation, including some that contain corrections for tortuosity perpendicular to the mean fracture plane and Stokes flow. Various formulations for link transmissivity are shown to converge at high resolution ({approximately} 1/5 the spatial correlation length) in the smoothly varying fracture. At coarser resolutions, the solution becomes increasingly sensitive to definition of link transmissivity and measurement technique. Aperture measurements that integrate over individual grid blocks were less sensitive to measurement scale and definition of link transmissivity than point sampling techniques.

The authors develop and evaluate a modified invasion percolation (MIP) model for quasi-static immiscible displacement in horizontal fractures. The effects of contact angle, local aperture field geometry, and local in-plane interracial curvature between phases are included in the calculation of invasion pressure for individual sites in a discretized aperture field. This pressure controls the choice of which site is invaded during the displacement process and hence the growth of phase saturation structure within the fracture. To focus on the influence of local in-plane curvature on phase invasion structure, they formulate a simplified nondimensional pressure equation containing a dimensionless curvature number (C) that weighs the relative importance of in-plane curvature and aperture-induced curvature. Through systematic variation of C, they find in-plane interracial curvature to greatly affect the phase invasion structure. As C is increased from zero, phase invasion fronts transition from highly complicated (IP results) to microscopically smooth. In addition, measurements of fracture phase saturations and entrapped cluster statistics (number, maximum size, structural complication) show differential response between wetting and nonwetting invasion with respect to C that is independent of contact angle hysteresis. Comparison to experimental data available at this time substantiates predicted behavior.

The Authenticated Tracking and Monitoring System (ATMS) is designed to answer the need for global monitoring of the status and location of proliferation-sensitive items on a worldwide basis, 24 hours a day. ATMS uses wireless sensor packs to monitor the status of the items within the shipment and surrounding environmental conditions. Receiver and processing units collect a variety of sensor event data that is integrated with GPS tracking data. The collected data are transmitted to the International Maritime Satellite (INMARSAT) communication system, which then sends the data to mobile ground stations. Authentication and encryption algorithms secure the data during communication activities. A typical ATMS application would be to track and monitor the stiety and security of a number of items in transit along a scheduled shipping route. The resulting tracking, timing, and status information could then be processed to ensure compliance with various agreements.

Secretary of Energy, Bill Richardson, has stated that one of the nuclear waste legacy issues is ``The challenge of managing the fuel cycle's back end and assuring the safe use of nuclear power.'' Waste management (i.e., the back end) is a domestic and international issue that must be addressed. A key tool in gaining acceptance of nuclear waste repository technologies is transparency. Transparency provides information to outside parties for independent assessment of safety, security, and legitimate use of materials. Transparency is a combination of technologies and processes that apply to all elements of the development, operation, and closure of a repository system. A test bed for nuclear repository transparency technologies has been proposed to develop a broad-based set of concepts and strategies for transparency monitoring of nuclear materials at the back end of the fuel/weapons cycle. WIPP is the world's first complete geologic repository system for nuclear materials at the back end of the cycle. While it is understood that WIPP does not currently require this type of transparency, this repository has been proposed as realistic demonstration site to generate and test ideas, methods, and technologies about what transparency may entail at the back end of the nuclear materials cycle, and which could be applicable to other international repository developments. An integrated set of transparency demonstrations was developed and deployed during the summer, and fall of 1999 as a proof-of-concept of the repository transparency technology concept. These demonstrations also provided valuable experience and insight into the implementation of future transparency technology development and application. These demonstrations included: Container Monitoring Rocky Flats to WIPP; Underground Container Monitoring; Real-Time Radiation and Environmental Monitoring; Integrated level of confidence in the system and information provided. As the world's only operating deep geologic repository, the Waste Isolation Pilot Plant (WIPP) offers a unique opportunity to serve as an international cooperative test bed for developing and demonstrating technologies and processes in a fully operational repository system setting. To address the substantial national security implications for the US resulting from the lack of integrated, transparent management and disposition of nuclear materials at the back-end of the nuclear fuel and weapons cycles, it is proposed that WIPP be used as a test bed to develop and demonstrate technologies that will enable the transparent and proliferation-resistant geologic isolation of nuclear materials. The objectives of this initiative are to: (1) enhance public confidence in safe, secure geologic isolation of nuclear materials; (2) develop, test, and demonstrate transparency measures and technologies for the back-end of nuclear fuel cycle; and (3) foster international collaborations leading to workable, effective, globally-accepted standards for the transparent monitoring of geological repositories for nuclear materials. Test-bed activities include: development and testing of monitoring measures and technologies; international demonstration experiments; transparency workshops; visiting scientist exchanges; and educational outreach. These activities are proposed to be managed by the Department of Energy/Carlsbad Area Office (DOE/CAO) as part of The Center for Applied Repository and Underground Studies (CARUS).

One of the legacies of the nuclear weapon and nuclear power cycles has been the generation of large quantities of nuclear waste and fissile materials. As citizens of this planet, it is everyone's responsibility to provide for safe, secure, transparent, disposal of these waste nuclear materials. The Sandia Cooperative Monitoring Center sponsored a Transparency Monitoring Workshop where the use of the Waste Isolation Pilot Plant (WIPP) was identified as a possible transparency demonstration test bed. Three experiments were conceived as jumpstart activities to showcase the effective use of the WIPP infrastructure as a Transparency Demonstration Test Bed. The three experiments were successfully completed and demonstrated at the International Atomic Energy Association sponsored International Conference on Geological Repositories held in Denver Colorado November 1999. The design and coordination of these efforts is the subject of this paper.

Polarized magneto-photoluminescence (MPL) measurements on a high mobility {delta}-doped GaAs/AlGaAs single quantum well from 0--60 T at temperatures between 0.37--2.1 K are reported. In addition to the neutral heavy hole magneto-exciton (X{sup 0}), the singlet (X {sub s}{sup {minus}}) and triplet (X {sub t}{sup {minus}}) states of the negatively charged magneto-exciton are observed in both polarizations. The energy dispersive and time-resolved MPL data suggest that their development is fundamentally related to the formation of the neutral magneto-exciton. At a magnetic field of 40 T the singlet and the triplet states cross as a result of the role played by the higher Landau levels and higher energy subbands in their energetic evolution, confirming theoretical predictions. The authors also observed the formation of two higher energy peaks. One of them is completely right circularly polarized and its appearance can be considered a result of the electron-hole exchange interaction enhancement with an associated electron g-factor of 3.7 times the bulk value. The other peak completely dominates the MPL spectrum at fields around 30 T. Its behavior with magnetic field and temperature indicates that it may be related to previous anomalies observed in the integer and fractional quantum Hall regimes.

The authors report a measurement of the variation of the value of the linewidth of an excitonic transition in InGaAsN alloys (1 and 2% nitrogen) as a function of hydrostatic pressure using photoluminescence spectroscopy. The samples were grown by metal-organic chemical vapor deposition and the photoluminescence measurements were performed a 4K. The authors find that the value of the excitonic linewidth increases as a function of pressure until about 100 kbars after which it tends to saturate. This change in the excitonic linewidth is used to derive the pressure variation of the reduced mass of the exciton using a theoretical formalism which is based on the premise that the broadening of the excitonic transition is caused primarily by compositional fluctuations in a completely disordered alloy. The variation of the excitonic reduced mass thus derived is compared with that recently determined using a first-principles band structure calculation based on local density approximation.

Nanostructural characterization of amorphous diamondlike carbon (a-C) films grown on silicon using pulsed-laser deposition (PLD) is correlated to both growth energetic and film thickness. Raman spectroscopy and x-ray reflectivity probe both the topological nature of 3- and 4-fold coordinated carbon atom bonding and the topographical clustering of their distributions within a given film. In general, increasing the energetic of PLD growth results in films becoming more ``diamondlike'', i.e. increasing mass density and decreasing optical absorbance. However, these same properties decrease appreciably with thickness. The topology of carbon atom bonding is different for material near the substrate interface compared to material within the bulk portion of an a-C film. A simple model balancing the energy of residual stress and the free energies of resulting carbon topologies is proposed to provide an explanation of the evolution of topographical bonding clusters in a growing a-C film.

The carbon ion energy used during filtered cathodic vacuum arc deposition determines the bonding topologies of amorphous-carbon (a-C) films. Regions of relatively low density occur near the substrate/film and film/surface interfaces and their thicknesses increase with increasing deposition energy. The ion subplantation growth results in mass density gradients in the bulk portion of a-C in the growth direction; density decreases with distance from the substrate for films grown using ion energies < 60 eV and increases for films grown using ion energies > 160 eV. Films grown between these energies are the most diamondlike with relatively uniform bulk density and the highest optical transparencies. Bonding topologies evolve with increasing growth energy consistent with the propagation of subplanted carbon ions inducing a partial transformation of 4-fold to 3-fold coordinated carbon atoms.

The nature and origin of lateral composition modulations in (AlAs){sub m}(InAs){sub n} SPSs grown by MBE on InP substrates have been investigated by XRD, AFM, and TEM. Strong modulations were observed for growth temperatures between {approx} 540 and 560 C. The maximum strength of modulations was found for SPS samples with InAs mole fraction x (=n/(n+m)) close to {approx} 0.50 and when n {approx} m {approx} 2. The modulations were suppressed at both high and low values of x. For x >0.52 (global compression) the modulations were along the <100> directions in the (001) growth plane. For x < 0.52 (global tension) the modulations were along the two <310> directions rotated {approx} {+-} 27{degree} from [110] in the growth plane. The remarkably constant wavelength of the modulations, between {approx} 20--30 nm, and the different modulation directions observed, suggest that the origin of the modulations is due to surface roughening associated with the high misfit between the individual SPS layers and the InP substrate. Highly uniform unidirectional modulations have been grown, by control of the InAs mole fraction and growth on suitably offcut substrates, which show great promise for application in device structures.

In September 1997, following significant public and regulator interaction, Sandia Corporation (Sandia) was granted a Resource Conservation and Recovery Act (RCRA) and Hazardous Solid Waste Amendment (HSWA) permit modification allowing construction and operation of a Correction Action Management Unit (CAMU). The CAMU follows recent regulatory guidance that allows for cost-effective, expedient cleanup of contaminated sites and management of hazardous remediation wastes. The CAMU was designed to store, treat, and provide long-term management for Environmental Restoration (ER) derived wastes. The 154 square meter CAMU site at Sandia National Laboratories, New Mexico (SNL/NM), includes facilities for storing bulk soils and containerized wastes, for treatment of bulk soils, and has a containment cell for long-term disposition of waste. Proposed treatment operations include soil washing and low temperature thermal desorption. The first waste was accepted into the CAMU for temporary storage in January 1999. Construction at the CAMU was completed in March 1999, and baseline monitoring of the containment cell has commenced. At completion of operations the facility will be closed, the waste containment cell will be covered, and long-term post-closure monitoring will begin. Sandia's CAMU is the only such facility within the US Department of Energy (DOE) complex. Implementing this innovative approach to ER waste management has required successful coordination with community representatives, state and federal regulators, the DOE, Sandia corporate management, and contractors. It is expected that cost savings to taxpayers will be significant. The life-cycle CAMU project cost is currently projected to be approximately $12 million.

We have developed a new process for applying a hydrophobic, low adhesion energy coating to microelectromechanical (MEMS) devices. Monolayer films are synthesized from tridecafluoro-1,1,2,2-tetrahydrooctyltrichlorosilane (FOTS) and water vapor in a low-pressure chemical vapor deposition process at room temperature. Film thickness is self-limiting by virtue of the inability of precursors to stick to the fluorocarbon surface of the film once it has formed. We have measured film densities of {approx}3 molecules nm{sup 2} and film thickness of {approx}1 nm. Films are hydrophobic, with a water contact angle >110{sup o}. We have also incorporated an in-situ downstream microwave plasma cleaning process, which provides a clean, reproducible oxide surface prior to film deposition. Adhesion tests on coated and uncoated MEMS test structures demonstrate superior performance of the FOTS coatings. Cleaned, uncoated cantilever beam structures exhibit high adhesion energies in a high humidity environment. An adhesion energy of 100 mJ m{sup -2} is observed after exposure to >90% relative humidity. Fluoroalkylsilane coated beams exhibit negligible adhesion at low humidity and {<=} 20 {micro}J m{sup -2} adhesion energy at >90% relative humidity. No obvious film degradation was observed for films exposed to >90% relative humidity at room temperature for >24 hr.

Molecular homogeneity frequently plays a decisive role in the effective application of organically modified silicate copolymers. However, methods of directly characterizing copolymerization extent in siloxanes generated from mixed alkoxysilanes are not always available or convenient. The authors present an alternative tool for determining kinetic parameters for models of alkoxysilane hydrolytic copolycondensation. Rather than restricting attention to single step batch reactors, they use a semibatch reactor with varying time of injection of one component. They describe the fitting method and show that all necessary kinetic parameters can be determined from a series of ordinary {sup 29}Si NMR data in a straightforward case study: copolymerization of dimethyldiethoxy silane and trimethylethoxysilane. Under conditions providing no direct {sup 29}Si NMR signature of copolymerization, they find kinetic trends consistent with those previously reported. As further validation, the results of a new series of experiments (varying the ratio of mono-functional to difunctional monomer) are predicted by the semibatch copolymerization model and measured parameters. Based on these results, they are able to calculate the molecular homogeneity in the copolymer products investigated. Even for this relatively simple system, the optimal injection time is a complex function of residence time, but early injection of the faster-condensing monomer gives the best homogeneity at long residence times.

A preliminary set of requirements for a robotic rover mission to the lunar polar region are described and assessed. Tasks to be performed by the rover include core drill sample acquisition, mineral and volatile soil content assay, and significant wide area traversals. Assessment of the postulated requirements is performed using first order estimates of energy, power, and communications throughput issues. Two potential rover system configurations are considered, a smaller rover envisioned as part of a group of multiple rovers, and a larger single rover envisioned along more traditional planetary surface rover concept lines.

Robocasting is a new freeform fabrication technique for dense ceramics. It uses robotics to control deposition of ceramic slurries through an orifice. The optimization of concentrated aqueous Si{sub 3}N{sub 4} slurry properties to achieve high green density robocast bodies and subsequent high sintered densities was investigated. The effects of pH, electrolyte, additives and solids loading on the dispersion and rheological properties of Si{sub 3}N{sub 4} slurries were determined. The mechanical behavior of sintered robocast bars was determined and compared to conventionally produced silicon nitride ceramics.

This is the first paper of a two part series based on an integrated study carried out at Sandia National Laboratories and the State University of New York at Stony Brook. The aim of the study is to develop a more fundamental understanding of plasma-particle interactions, droplet-substrate interactions, deposit formation dynamics and microstructural development as well as final deposit properties. The purpose is to create models that can be used to link processing to performance. Process maps have been developed for air plasma spray of molybdenum. Experimental work was done to investigate the importance of such spray parameters as gun current, auxiliary gas flow, and powder carrier gas flow. In-flight particle diameters, temperatures, and velocities were measured in various areas of the spray plume. Samples were produced for analysis of microstructures and properties. An empirical model was developed, relating the input parameters to the in-flight particle characteristics. Multi-dimensional numerical simulations of the plasma gas flow field and in-flight particles under different operating conditions were also performed. In addition to the parameters which were experimentally investigated, the effect of particle injection velocity was also considered. The simulation results were found to be in good general agreement with the experimental data.

The goal of this document is to estimate the potential impact of proposed new Diagnostics-While-Drilling technology on the cost of electricity (COE) produced with geothermal energy. A cost model that predicts the COE was developed and exercised over the range of conditions found for geothermal plants in flashed-steam, binary, and enhanced-reservoir (e.g., Hot Dry Rock) applications. The calculations were repeated assuming that DWD technology is available to reduce well costs and improve well productivity. The results indicate that DWD technology would reduce the geothermal COE by 2--31%, depending on well depth, well productivity, and the type of geothermal reservoir. For instance, for a typical 50-MW, flashed-steam geothermal power plant employing 3-MW wells, 6,000-ft deep, the model predicts an electricity cost of 4.9 cents/kwh. With the DWD technology envisioned, the electricity cost could be reduced by nearly 20%, to less than 4 cents/kwh. Such a reduction in the cost of electricity would give geothermal power a competitive edge over other types of power at many locations across the US and around the world. It is thus believed that DWD technology could significantly expand the role of geothermal energy in providing efficient, environment-friendly electric generating capacity.

In the last decade there has been interest and research in the area of designing circuits with genetic algorithms, evolutionary algorithms, and genetic programming. However, the ability to design circuits of the size and complexity required by modern engineering design problems, simply by specifying required outputs for given inputs has as yet eluded researchers. This paper describes current research in the area of designing logic circuits using an evolutionary algorithm. The goal of the research is to improve the effectiveness of this method and make it a practical aid for design engineers. A novel method of implementing the algorithm is introduced, and results are presented for various multiprocessing systems. In addition to evolving standard arithmetic circuits, work in the area of evolving circuits that perform digital signal processing tasks is described.

A pressure-induced crossover from normal Ferroelectric-to-Relaxer behavior has been observed in single crystal [Pb(Zn{sub 1/3}Nb{sub 2/3})O{sub 3}]{sub 0.905}(PbTiO{sub 3}){sub 0.0095}, or PZN - 9.5% PT. Analogy with similar observations for other perovskites indicates that this crossover is a general feature of compositionally-disordered soft mode ferroelectrics. The Pressure-Temperature phase diagram has been also determined.

The void percolation threshold is calculated for a distribution of overlapping spheres with equal radii, and for a binary sized distribution of overlapping spheres, where half of the spheres have radii twice as large as the other half. Using systems much larger than previous work, the authors determine a much more precise value for the percolation thresholds and correlation length exponent. The values for the percolation thresholds are shown to be significantly different, in contrast with previous, less precise works that speculated that the threshold might be universal with respect to sphere size distribution.

Pressure studies have provided new insights into the physics of compositionally-disordered ABO{sub 3} oxide relaxors. Specifically, results will be presented and discussed on a pressure-induced ferroelectric-to-relaxer crossover phenomenon, the continuous evolution of the energetic and dynamics of the relaxation process, and the interplay between pressure and electric field in determining the dielectric response.

The microstructure of lateral composition modulation in InAs/AlAs superlattices grown by MBE on InP is examined. The use of x-ray diffraction, TEM, AFM, and STEM to characterize the modulations is discussed. Combining the information from these techniques gives increased insight into the phenomenon and how to manipulate it. Diffraction measures the intensity of modulation and its wavelength, and is used to identify growth conditions giving strong modulation. The TEM and STEM analyses indicate that local compositions are modulated by as much as 0.38 InAs mole fraction. Plan-view images show that modulated structures consists of short ({approx_lt}0.2 {micro}m) In-rich wires with a 2D organization in a (001) growth plane. However, growth on miscut substrates can produce a single modulation along the miscut direction with much longer wires ({approx_gt}0.4 {micro}m), as desired for potential applications. Photoluminescence studies demonstrate that the modulation has large effects on the bandgap energy of the superlattice.

The authors present a new technique for the design of approximation algorithms that can be viewed as a generalization of randomized rounding. They derive new or improved approximation guarantees for a class of generalized congestion problems such as multicast congestion, multiple TSP etc. Their main mathematical tool is a structural decomposition theorem related to the integrality gap of a relaxation.

We present a split Hopkinson pressure bar technique to obtain compressive stress-strain data for rock materials. This technique modifies the conventional split Hopkinson bar apparatus by placing a thin copper disk on the impact surface of the incident bar. When the copper disk is impacted by the striker bar, a nondispersive ramp pulse propagates in the incident bar and produces a nearly constant strain rate in a rock sample. Data from experiments with limestone show that the samples are in dynamic stress equilibrium and have constant strain rates over most of the duration of the tests. We also present analytical models that predict the time durations for sample equilibrium and constant strain rate. Model predictions are in good agreement with measurements.

The influence of the substrate on the translational and orientational ordering in sub-monolayer films of passivated multiply-twinned gold clusters has been investigated using high resolution and dark field transmission electron microscopy. Although clear differences were observed in the degree of translational ordering on amorphous carbon and etched silicon substrates, there was no corresponding variation in the crystallographic orientation of the nanocrystal cores. The results demonstrate that the orientation of passivated clusters with multiply-twinned cores is effectively random with respect to both the superlattice and the substrate.

This paper examines the impact of inserting Micro-Electro-Mechanical Systems (MEMS) into US defense applications. As specific examples, the impacts of micro Inertial Measurement Units (IMUs), radio frequency MEMS (RF MEMS), and Micro-Opto-Electro-Mechanical Systems (MOEMS) to provide integrated intelligence, communication, and control to the defense infrastructure with increased affordability, functionality, and performance are highlighted.

In this paper the authors present performance results from several parallel benchmarks and applications on a 400-node Linux cluster at Sandia National Laboratories. They compare the results on the Linux cluster to performance obtained on a traditional distributed-memory massively parallel processing machine, the Intel TeraFLOPS. They discuss the characteristics of these machines that influence the performance results and identify the key components of the system software that they feel are important to allow for scalability of commodity-based PC clusters to hundreds and possibly thousands of processors.

We report the growth and characterization of quaternary AlGaInN. A combination of photoluminescence (PL), high-resolution x-ray diffraction (XRD), and Rutherford backscattering spectrometry (RBS) characterizations enables us to explore the contours of constant PL peak energy and lattice parameter as functions of the quaternary compositions. The observation of room temperature PL emission at 351nm (with 20% Al and 5% In) renders initial evidence that the quaternary could be used to provide confinement for GaInN (and possibly GaN). AlGaInN/GrdnN MQW heterostructures have been grown; both XRD and PL measurements suggest the possibility of incorporating this quaternary into optoelectronic devices.

We describe parallel simulations of viscous, incompressible, free surface, Newtonian fluid flow problems that include dynamic contact lines. The Galerlin finite element method was used to discretize the fully-coupled governing conservation equations and a ''pseudo-solid'' mesh mapping approach was used to determine the shape of the free surface. In this approach, the finite element mesh is allowed to deform to satisfy quasi-static solid mechanics equations subject to geometric or kinematic constraints on the boundaries. As a result, nodal displacements must be included in the set of problem unknowns. Issues concerning the proper constraints along the solid-fluid dynamic contact line in three dimensions are discussed. Parallel computations are carried out for an example taken from the coating flow industry, flow in the vicinity of a slot coater edge. This is a three-dimensional free-surface problem possessing a contact line that advances at the web speed in one region but transitions to static behavior in another part of the flow domain. Discussion focuses on parallel speedups for fixed problem size, a class of problems of immediate practical importance.

The analysis of many complex multiphase fluid flow systems is based on a scale decoupling procedure. At the macroscale continuum models are used to perform large-scale simulations. At the mesoscale statistical homogenization theory is used to derive continuum models based on representative volume elements (RVEs). At the microscale small-scale features, such as interfacial properties, are analyzed to be incorporated into mesoscale simulations. In this research mesoscopic simulations of hard particles suspended in a Newtonian fluid undergoing nonlinear shear flow are performed using a boundary element method. To obtain an RVE at higher concentrations, several hundred particles are included in the simulations, putting considerable demands on the computational resources both in terms of CPU and memory. Parallel computing provides a viable platform to study these large multiphase systems. The implementation of a portable, parallel computer code based on the boundary element method using a block-block data distribution is discussed in this paper. The code employs updated direct-solver technologies that make use of dual-processor compute nodes.

Al{sub 2}Cu thin films ({approx} 382 nm) are fabricated by melting and resolidifying Al/Cu bilayers in the presence of a {micro} 3 nm Al{sub 2}O{sub 3} passivating layer. X-ray Photoelectron Spectroscopy (XPS) measures a 1.0 eV shift of the Cu2p{sub 3/2} peak and a 1.6 eV shift of the valence band relative to metallic Cu upon Al{sub 2}Cu formation. Scanning Electron microscopy (SEM) and Electron Back-Scattered Diffraction (EBSD) show that the Al{sub 2}Cu film is composed of 30-70 {micro}m wide and 10-25 mm long cellular grains with (110) orientation. The atomic composition of the film as estimated by Energy Dispersive Spectroscopy (EDS) is 67 {+-} 2% Al and 33 {+-} 2% Cu. XPS scans of Al{sub 2}O{sub 3}/Al{sub 2}Cu taken before and after air exposure indicate that the upper Al{sub 2}Cu layers undergo further oxidation to Al{sub 2}O{sub 3} even in the presence of {approx} 5 nm Al{sub 2}O{sub 3}. The majority of Cu produced from oxidation is believed to migrate below the Al{sub 2}O{sub 3} layers, based upon the lack of evidence for metallic Cu in the XPS scans. In contrast to Al/Cu passivated with Al{sub 2}O{sub 3}, melting/resolidifying the Al/Cu bilayer without Al{sub 2}O{sub 3} results in phase-segregated dendritic film growth.

For the first time, we show that redox-sensitive metals, which are highly soluble in the oxidized state can be reduced and precipitated from aqueous solution using tin protoporphyrin and light in the presence of an electron donor. Hg{sup 2+} and Cu{sup 2+} were reduced to the metallic state, and Ub{sup 6+} precipitated as oxide with very low volubility, suggesting that removal of these metals via reductive photoreduction and precipitation may be an innovative way for wastewater treatment. Ag{sup 2+} and Au{sup 2+} were reduced to the metallic state and precipitated as nanoparticles. Finally, using tin porphyrins and light for a variety of purposes involving reactions that require a low redox potential may be a good step toward energy conservation and environmentally benign processing.

We report on reduction and precipitation of Se(VI), Pb(II), CU(II), U(VI), Mo(VI), and Cr(VI) in water by cytochrome c{sub 3} isolated from Desulfomicrobium baczdatum [strain 9974]. The tetraheme protein cytochrome c{sub 3} was reduced by sodium dithionite. Redox reactions were monitored by UV-visible spectroscopy of cytochrome c{sub 3}. Analytical electron microscopy work showed that Se(VI), Pb(II), and CU(II) were reduced to the metallic state, U(W) and Mo(W) to U(IV) and Mo(IV), respectively, and Cr(VI) probably to Cr(III). U(IV) and Mo(W) precipitated as oxides and Cr(III) as an amorphous hydroxide. Cytochrome c{sub 3} was used repeatedly in the same solution without loosing its effectiveness. The results suggest usage of cytochrome c{sub 3} to develop innovative and environmentally benign methods to remove heavy metals from waste- and groundwater.

We have investigated the thermochromic transition of an ultrathin poly(diacetylene) film. The Langmuir film is composed of three layers of polymerized 10,12-pentacosadiynoic acid [CH{sub 3}(CH{sub 2}){sub 11}C{triple_bond}CC{triple_bond}C(CH{sub 2}){sub 8}COOH] (poly-PCDA) organized into crystalline domains on a silicon substrate. Spectroscopic ellipsometry and fluorescence intensity measurements are obtained with in-situ temperature control. Poly-PCDA films exhibit a reversible thermal transition between the initial blue form and an intermediate ''purple'' form that exists only at elevated temperature (between 303-333 K), followed by an irreversible transition to the red form after annealing above 320 K. We propose that the purple form is thermally distorted blue poly-PCDA, and may represent a transitional configuration in the irreversible conversion to red. This hypothesis is supported by the appearance of unique features in the absorption spectra for each form as derived from the ellipsometry measurements. Significant fluorescence emission occurs only with the red form, and is reduced at elevated temperatures while the absorption remains unchanged. Reduced emission is likely related to thermal fluctuations of the hydrocarbon side chains. Time-resolved fluorescence measurements of the irreversible transition have been performed. Using a first-order kinetic analysis of these measurements we deduce an energy barrier of 17.6 {+-} 1.1 kcal mol{sup -1} between the blue and red forms.

The interfacial force microscope (IFM) was used to indent and image defect free Au(111) surfaces, providing atomic-scale observations of the onset of pileup and the excursion of material above the initial surface plane. Images and load-displacement measurements demonstrate that elastic accommodation of an indenter is followed by two stages of plasticity. The initial stage is identified by slight deviations of the load-displacement relationship from the predicted elastic response. Images acquired after indentations showing only this first stage indicate that these slight load relaxation events result in residual indentations 0.5 to 4 nm deep with no evidence of pileup or surface orientation dependence. The second stage of plasticity is marked by a series of dramatic load relaxation events and residual indentations tens of nanometers deep. Images acquired following this second stage document 0.25 nm pileup terraces which reflect the crystallography of the surface as well as the indenter geometry. Attempts to plastically displace the indenter 4-10 nanometers deep into the Au(111) surface were unsuccessful, demonstrating that the transition from stage I to stage H plasticity is associated with overcoming some sort of barrier. Stage I is consistent with previously reported models of dislocation nucleation. The dramatic load relaxations of stage II plasticity, and the pileup of material above the surface, require cross-slip and appear to reflect a dynamic process leading to dislocation intersection with the surface. The IFM measurements reported here offer new insights into the mechanisms underlying the very early stages of plasticity and the formation of pileup.

Gamma-densitometry tomography is applied to study the effect of sparger hole geometry, gas flow rate, column pressure, and phase properties on gas volume fraction profiles in bubble columns. Tests are conducted in a column 0.48 m in diameter, using air and mineral oil, superficial gas velocities ranging from 5 to 30 cm s{sup -1}, and absolute column pressures from 103 to 517 kPa. Reconstructed gas volume fraction profiles from two sparger geometries are presented. The development length of the gas volume fraction profile is found to increase with gas flow rate and column pressure. Increases in gas flow rate increase the local gas volume fraction preferentially on the column axis, whereas increases in column pressure produce a uniform rise in gas volume fraction across the column. A comparison of results from the two spargers indicates a significant change in development length with the number and size of sparger holes.

The failure of thermosetting polymer adhesives is an important problem which particularly lacks understanding from the molecular viewpoint. While linear elastic fracture mechanics works well for such polymers far from the crack tip, the method breaks down near the crack tip where large plastic deformation occurs and the molecular details become important [1]. Results of molecular dynamics simulations of highly crosslinked polymer networks bonded to a solid surface are presented here. Epoxies are used as the guide for modeling. The focus of the simulations is the network connectivity and the interfacial strength. In a random network, the bond stress is expected to vary, and the most stressed bonds will break first [2]. Crack initiation should occur where a cluster of highly constrained bonds exists. There is no reason to expect crack initiation to occur at the interface. The results to be presented show that the solid surface limits the interfacial bonding resulting in stressed interfacial bonds and interfacial fracture. The bonds in highly-crosslinked random networks do not become stressed as expected. The sequence of molecular structural deformations that lead to failure has been determined and found to be strongly dependent upon the network connectivity. The structure of these networks and its influence on the stress-strain behavior will be discussed in general. A set of ideal, ordered networks have been constructed to manipulate the deformation sequence to achieve different fracture modes (i.e. cohesive vs. adhesive).

The generalized method of Backus and Gilbert (BG) is described and applied to the inverse problem of obtaining spectra from a 5-channel, filtered array of x-ray detectors (XRD's). This diagnostic is routinely fielded on the Z facility at Sandia National Laboratories to study soft x-ray photons ({le}2300 eV), emitted by high density Z-pinch plasmas. The BG method defines spectral resolution limits on the system of response functions that are in good agreement with the unfold method currently in use. The resolution so defined is independent of the source spectrum. For noise-free, simulated data the BG approximating function is also in reasonable agreement with the source spectrum (150 eV black-body) and the unfold. This function may be used as an initial trial function for iterative methods or a regularization model.

The dynamical behavior of Cl{sup {minus}} and H{sub 2}O molecules in the interlayer and on the (001) surface of the Ca-aluminate hydrate hydrocalumite (Friedel's salt) over a range of temperatures from {minus}100 to 300 C is studied using the technique of isothermal-isobaric molecular dynamics computer simulations. This phase is currently the best available model compound for other, typically more disordered, mixed-metal layered hydroxides. The computed crystallographic parameters and density are in good agreement with available X-ray diffraction data and the force field developed for these simulations preserves the structure and density to within less than 2% of their measured values. In contrast to the highly ordered arrangement of the interlayer water molecules interpreted from the X-ray data, the simulations reveal significant dynamic disorder in water orientations. At all simulated temperatures, the interlayer water molecules undergo rapid librations (hindered hopping rotations) around an axis essentially perpendicular to the layers. This results in breaking and reformation of hydrogen bonds with the neighboring Cl{sup {minus}} anions and in a time-averaged nearly uniaxial symmetry at Cl{sup {minus}}, in good agreement with recent {sup 35}Cl NMR measurements. Power spectra of translational, vibrational, and vibrational motions of interlayer and surface Cl{sup {minus}} and H{sub 2}O were calculated as Fourier transforms of the atomic velocity autocorrelation functions and compared with the corresponding spectra and dynamics for a bulk aqueous solution. The ordered interlayer space has significant effects on the motions. Strong electrostatic attraction between interlayer water molecules and Ca atoms in the principal layer makes the Ca{hor_ellipsis}OH{sub 2} bond direction the preferred axis for interlayer water librations. The calculated diffusion coefficient of Cl{sup {minus}} as an outer-sphere surface complex is almost three times that of inner-sphere Cl{sup {minus}}, but is still about an order of magnitude less than that of Cl{sup {minus}} in bulk aqueous solution at the same temperature.

Many Navier-Stokes codes require that the governing equations be written in conservation form with a source term. The Spalart-Allmaras one-equation model was originally developed in substantial derivative form and when rewritten in conservation form, a density gradient term appears in the source term. This density gradient term causes numerical problems and has a small influence on the numerical predictions. Further work has been performed to understand and to justify the neglect of this term. The transition trip term has been included in the one-equation eddy viscosity model of Spalart-Allmaras. Several problems with this model have been discovered when applied to high-speed flows. For the Mach 8 flat plate boundary layer flow with the standard transition method, the Baldwin-Barth and both k-{omega} models gave transition at the specified location. The Spalart-Allmaras and low Reynolds number k-{var_epsilon} models required an increase in the freestream turbulence levels in order to give transition at the desired location. All models predicted the correct skin friction levels in both the laminar and turbulent flow regions. For Mach 8 flat plate case, the transition location could not be controlled with the trip terms as given in the Spalart-Allmaras model. Several other approaches have been investigated to allow the specification of the transition location. The approach that appears most appropriate is to vary the coefficient that multiplies the turbulent production term in the governing partial differential equation for the eddy viscosity (Method 2). When this coefficient is zero, the flow remains laminar. The coefficient is increased to its normal value over a specified distance to crudely model the transition region and obtain fully turbulent flow. While this approach provides a reasonable interim solution, a separate effort should be initiated to address the proper transition procedure associated with the turbulent production term. Also, the transition process might be better modeled with the Spalart-Allmaras turbulence model with modification of the damping function f{sub v1}. The damping function could be set to zero in the laminar flow region and then turned on through the transition flow region.

Certain applications for pulse power require narrow, high current pulses for their implementation. This work was performed to determine if MCTS (MOS Controlled Thyristors) could be used for these applications. The MCTS were tested as discharge switches in a low inductance circuit delivering 1 {micro}s pulses at currents between roughly 3 kA and 11 kA, single shot and repetitively at 1, 10 and 50 Hz. Although up to 9000 switching events could be obtained, all the devices failed at some combination of current and repetition rate. Failure was attributed to temperature increases caused by average power dissipated in the thyristor during the switching sequence. A simulation was performed to confirm that the temperature rise was sufficient to account for failure. Considerable heat sinking, and perhaps a better thermal package, would be required before the MCT could be considered for pulse power applications.

Inverter type thyristors were switched repetitively to failure with 1 {micro}s pulses at repetition rates of 10, 50 and 100 pps and at peak currents up to 12 kA. Millions of pulses could be obtained before failure if the peak current were held at around 6 kA.

The potential for cooperation between India and Pakistan is substantial. Topics as widely varying as national security, the environment and trade hold the potential for improved bilateral relations. This paper looks at a few areas in which monitoring technology could contribute to enhancing cooperative border agreements between the two nations. The goal of the paper is not to provide prescriptive solutions to regional problems, but to expand the number of options being considered for improving Indian-Pakistan relations. Many of the impediments to bilateral progress are a result of a history of conflict and mistrust. By utilizing technical monitoring and inspections, each side can begin to replace suspicion and doubt with knowledge and information useful in making informed political, economic and military decisions. At the same time, technical monitoring and inspections can build confidence through common interactions. India and Pakistan have pledged to resolve their disputes, including Kashmir, through dialogue. Implementation of that pledge is influenced by a number of factors, including changes in the political systems and the fortunes of the leadership. Events of the past year and a half have severely tested these two governments' ability to move forward along a constructive and positive path. Testing of new missile systems both preceded and followed testing of nuclear weapons in May 1998. Both countries disregarded subsequent international displeasure as they proceeded to openly declare their respective nuclear capability. Their brief engagement with each other in February 1999 and movement toward a rapprochement diluted international condemnation of their nuclear activity. Within a recent period of nine months however, progress in the dialogue has been stalled first by the Pakistani move in Kashmir in May 1999, then by the Indian election in the summer of 1999 and most recently by the military coup in Pakistan.

An assessment was made of the manufacturability of hybrid microcircuit test vehicles assembled using three Pb-free solder compositions 96.5Sn--3.5Ag (wt.%), 91.84Sn--3.33Ag--4.83Bi, and 86.85Sn--3.15Ag--5.0Bi--5.0Au. The test vehicle substrate was 96% alumina; the thick film conductor composition was 76Au--21Pt--3Pd. Excellent registration between the LCCC or chip capacitor packages and the thick film solder pads was observed. Reduced wetting of bare (Au-coated) LCCC castellations was eliminated by hot solder dipping the I/Os prior to assembly of the circuit card. The Pb-free solders were slightly more susceptible to void formation, but not to a degree that would significantly impact joint functionality. Microstructural damage, while noted in the Sn-Pb solder joints, was not observed in the Pb-free interconnects.

High-speed multiplication is frequently used in general-purpose and application-specific computer systems. These systems often support integer multiplication, where two n-bit integers are multiplied to produce a 2n-bit product. To prevent growth in word length, processors typically return the n least significant bits of the product and a flag that indicates whether or not overflow has occurred. Alternatively, some processors saturate results that overflow to the most positive or most negative representable number. This paper presents efficient methods for performing unsigned or two's complement integer multiplication with overflow detection or saturation. These methods have significantly less area and delay than conventional methods for integer multiplication with overflow detection and saturation.

The authors have demonstrated a functional MOCVD-grown AlGaAs/InGaAsN/GaAsPnP DHBT that is lattice matched to GaAs and has a peak current gain ({beta}) of 25. Because of the smaller bandgap (E{sub g}=1.20eV)of In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01} used for the base layer, this device has a low V{sub ON} of 0.79 V, 0.25 V lower than in a comparable Pnp AlGaAs/GaAs HBT. The BV{sub CEO} is 12 V, consistent with its GaAs collector thickness and doping level.

A high voltage GaAs HBT with an open-base collector breakdown voltage of 106 V and an open-emitter breakdown voltage of 134 V has been demonstrated. A high quality 9.0 {micro}m thick collector doped to 2.0{times}10{sup 15} cm{sup {minus}3} grown by MBE on a doped GaAs substrate is the key to achieving this breakdown. These results were achieved for HBTs with 4{times}40 {micro}m{sup 2} emitters. DC current gain of 38 at 6,000 A/cm{sup 2} was measured.

The Reproducing Kernel Particle Method (RKPM) is a discretization technique for partial differential equations that uses the method of weighted residuals, classical reproducing kernel theory and modified kernels to produce either ``mesh-free'' or ``mesh-full'' methods. Although RKPM has many appealing attributes, the method is new, and its numerical performance is just beginning to be quantified. In order to address the numerical performance of RKPM, von Neumann analysis is performed for semi-discretizations of three model one-dimensional PDEs. The von Neumann analyses results are used to examine the global and asymptotic behavior of the semi-discretizations. The model PDEs considered for this analysis include the parabolic and hyperbolic (first and second-order wave) equations. Numerical diffusivity for the former and phase speed for the later are presented over the range of discrete wavenumbers and in an asymptotic sense as the particle spacing tends to zero. Group speed is also presented for the hyperbolic problems. Excellent diffusive and dispersive characteristics are observed when a consistent mass matrix formulation is used with the proper choice of refinement parameter. In contrast, the row-sum lumped mass matrix formulation severely degraded performance. The asymptotic analysis indicates that very good rates of convergence are possible when the consistent mass matrix formulation is used with an appropriate choice of refinement parameter.

The authors have demonstrated a functional NpN double heterojunction bipolar transistor (DHBT) using InGaAsN for base layer. The InGaP/In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01}/GaAs DHBT has a low V{sub ON} of 0.81 V, which is 0.13 V lower than in a InGaP/GaAs HBT. The lower V{sub ON} is attributed to the smaller bandgap (E{sub g}=1.20eV) of MOCVD grown In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01} base layer. GaAs is used for the collector; thus the BV{sub CEO} is 10 V, consistent with the BV{sub CEO} of InGaP/GaAs Hbts of comparable collector thickness and doping level. To alleviate the current blocking phenomenon caused by the larger {triangle}E{sub C} between InGaAsN and GaAs, a graded InGaAs layer with {delta}-doping is inserted at the base-collector junction. The improved device has a peak current gain of 7 with ideal IV characteristics.

The authors compare the results of a microscopic laser theory with gain and recombination currents obtained from experimental spontaneous emission spectra. The calculated absorption spectrum is first matched to that measured on a laser, ensuring that the quasi-Fermi levels for the calculation and the experiment (spontaneous emission and gain) are directly related. This allows one to determine the inhomogeneous broadening in their experimental samples. The only other inputs to the theory are literature values of the bulk material parameter. The authors then estimate the non-radiative recombination current associated with the well and wave-guide core from a comparison of measured and calculated recombination currents.

Surface acoustic wave (SAW) sensors, which are sensitive to a variety of surface changes, have been widely used for chemical and physical sensing. The ability to control or compensate for the many surface forces has been instrumental in collecting valid data. In cases where it is not possible to neglect certain effects, such as frequency drift with temperature, methods such as the dual sensor technique have been utilized. This paper describes a novel use of a dual sensor technique, using two sensor materials, Quartz and GaAs, to separate out the contributions of mass and modulus of the frequency change during gas adsorption experiments. The large modulus change in the film calculated using this technique, and predicted by the Gassmann equation, provide a greater understanding of the challenges of SAW sensing.

The Nuclear Power Engineering Corporation of Japan and the US Nuclear Regulatory Commission Office of Nuclear Regulatory Research, are co-sponsoring and jointly funding a Cooperative Containment Research Program at Sandia National Laboratories, Albuquerque, New Mexico, USA. As a part of this program, a steel containment vessel model and contact structure assembly was tested to failure with over pressurization at Sandia on December 11--12, 1996. The steel containment vessel model was a mixed-scale model (1:10 in geometry and 1:4 in shell thickness) of a steel containment for an improved Mark-II Boiling Water Reactor plant in Japan. The contact structure, which is a thick, bell-shaped steel shell separated at a nominally uniform distance from the model, provides a simplified representation of features of the concrete reactor shield building in the actual plant. The objective of the internal pressurization test was to provide measurement data of the structural response of the model up to its failure in order to validate analytical modeling, to find its pressure capacity, and to observe the failure model and mechanisms.

The executive branch of the United States government has acknowledged and identified threats to the water supply infrastructure of the United States. These threats include contamination of the water supply, aging infrastructure components, and malicious attack. Government recognition of the importance of providing safe, secure, and reliable water supplies has a historical precedence in the water works of the ancient Romans, who recognized the same basic threats to their water supply infrastructure the United States acknowledges today. System surety is the philosophy of ''designing for threats, planning for failure, and managing for success'' in system design and implementation. System surety is an alternative to traditional compliance-based approaches to safety, security, and reliability. Four types of surety are recognized: reactive surety; proactive surety, preventative surety; and fundamental, inherent surety. The five steps of the system surety approach can be used to establish the type of surety needed for the water infrastructure and the methods used to realize a sure water infrastructure. The benefit to the water industry of using the system surety approach to infrastructure design and assessment is a proactive approach to safety, security, and reliability for water transmission, treatment, distribution, and wastewater collection and treatment.

Structural adhesive joints, when tested as made, typically fail cohesively through the centerline of the adhesive. However, in any study of adhesive joint durability, failure near the adhesive/substrate interface becomes an important consideration. In the current study, an interfacially debonding adhesive test, the notched coating adhesion (NCA) test, was applied to LaRC(trademark) PETI-5 adhesive bonded to chronic acid anodized (CAA) Ti-6Al-4V. Post-failure analysis of the interphase region included X-ray photoelectron spectroscopy (XPS), Auger electron spectroscopy (AES), field emission scanning electron microscopy (FE-SEM), and atomic force microscopy (AFM). Mechanical interlocking between an adhesive and a substrate occurs when the liquid adhesive flows into interstices of the substrate, solidifies, and becomes locked in place. Mechanical interlocking is believed to significantly contribute to the adhesion of substrates that exhibit microroughness, such as metal surfaces treated with chromic acid anodization or sodium hydroxide anodization. Filbey and Wightman found that an epoxy penetrated the pores of CAA Ti-6Al-4V, one of the limited number of pore penetration studies that have been reported. In the current study, the penetration of PETI-5 into the pores of CAA Ti-6Al-4V is investigated through analysis of adhesive/substrate failure surfaces.

A study of the errors introduced when one-dimensional inverse heat conduction techniques are applied to problems involving two-dimensional heat transfer effects was performed. The geometry used for the study was a cylinder with similar dimensions as a typical container used for the transportation of radioactive materials. The finite element analysis code MSC P/Thermal was used to generate synthetic test data that was then used as input for an inverse heat conduction code. Four different problems were considered including one with uniform flux around the outer surface of the cylinder and three with non-uniform flux applied over 360{degree}, 180{degree}, and 90{degree} sections of the outer surface of the cylinder. The Sandia One-Dimensional Direct and Inverse Thermal (SODDIT) code was used to estimate the surface heat flux of all four cases. The error analysis was performed by comparing the results from SODDIT and the heat flux calculated based on the temperature results obtained from P/Thermal. Results showed an increase in error of the surface heat flux estimates as the applied heat became more localized. For the uniform case, SODDIT provided heat flux estimates with a maximum error of 0.5% whereas for the non-uniform cases, the maximum errors were found to be about 3%, 7%, and 18% for the 360{degree}, 180{degree}, and 90{degree} cases, respectively.

The recent development of downhole tiltmeter arrays for monitoring hydraulic fractures has provided new information on fracture growth and geometry. These downhole arrays offer the significant advantages of being close to the fracture (large signal) and being unaffected by the free surface. As with surface tiltmeter data, analysis of these measurements requires the inversion of a crack or dislocation model. To supplement the dislocation models of Davis [1983], Okada [1992] and others, this work has extended several elastic crack solutions to provide tilt calculations. The solutions include constant-pressure 2D, penny-shaped, and 3D-elliptic cracks and a 2D-variable-pressure crack. Equations are developed for an arbitrary inclined fracture in an infinite elastic space. Effects of fracture height, fracture length, fracture dip, fracture azimuth, fracture width and monitoring distance on the tilt distribution are given, as well as comparisons with the dislocation model. The results show that the tilt measurements are very sensitive to the fracture dimensions, but also that it is difficult to separate the competing effects of the various parameters.

Efficient (1.2% yield) multikilovolt x-ray emission from Ba(L) (2.4--2.8{angstrom}) and Gd(L) (1.7--2.1{angstrom}) is produced by ultraviolet (248nm) laser-excited BaF{sub 2} and Gd solids. The high efficiency is attributed to an inner shell-selective collisional electron ejection. Much effort has been expended recently in attempts to develop an efficient coherent x-ray source suitable for high-resolution biological imaging. To this end, many experiments have been performed studying the x-ray emissions from high-Z materials under intense (>10{sup 18}W/cm{sup 2}) irradiation, with the most promising results coming from the irradiation of Xe clusters with a UV (248nm) laser at intensities of 10{sup 18}--10{sup 19}W/cm{sup 2}. In this paper the authors report the production of prompt x-rays with energies in excess of 5keV with efficiencies on the order of 1% as a result of intense irradiation of BaF{sub 2} and Gd targets with a terawatt 248nm laser. The efficiency is attributed to an inner shell-selective collisional electron ejection mechanism in which the previously photoionized electrons are ponderomotively driven into an ion while retaining a portion of their atomic phase and symmetry. This partial coherence of the laser-driven electrons has a pronounced effect on the collisional cross-section for the electron ion interaction.

UV filaments in air have been examined on the basis of the diameter and length of the filament, the generation of new spectral components, and the ionization by multiphoton processes. There have been numerous observations of filaments at 800 nm. The general perception is that, above a critical power, the beam focuses because nonlinear self-lensing overcomes diffraction. The self-focusing proceeds until an opposing higher order nonlinearity forms a stable balance.

The past several years rendered a resurgence of interest in phosphors for low-voltage flat panel displays utilizing cathodoluminescence (CL). A major selection criterion for these phosphors is CL efficiency. The objective is to maximize the efficiency at low voltages. This work focuses on understanding the materials properties that influence CL efficiency below 1 kV. Existing high-voltage CL efficiency models take into account intrinsic materials properties such as band-gap energy. Experimental data reveals that the CL efficiency also depends on physical properties such as particle and crystallite size. An update, predictive model of CL efficiency that includes the effects of crystallite size, radiative recombination probability, and electron accelerating potential was developed. The predicted efficiencies agree very well with experimental results. The experimental data were collected using a hot filament electron gun in a demountable high-vacuum chamber. To obtain measurement accuracy, secondary electrons were collected and the phosphor excited with a uniform beam profile. A CL characterization protocol for display phosphors was established at Sandia National Laboratories and made available to phosphor researchers.

Fine particle porous {alpha}-alumina has been prepared by a wet chemical method of combustion synthesis using an aqueous precursor containing aluminum nitrate (oxidizer) and carbohydrazide, an organic fuel as starting materials. The aluminum nitrate and carbohydrazide were reacted exothermically at 400--600 C. The synthesis of {alpha}-alumina ({alpha}-Al{sub 2}O{sub 3}) was used as a model for understanding the effects of processing parameters on physical properties such as surface area, average pore size, and residual carbon content. The porous powders were characterized using x-ray diffraction (XRD), scanning electron microscopy (SEM), BET surface area analysis and elemental analysis. The decomposition of the starting materials was investigated using differential thermal and thermogravimetric analyses (DTA/TGA). It has been shown that the furnace temperature, fuel/oxidizer ratio, and precursor water content can be tailored to produce powders with different physical properties.

This paper describes three-dimensional microstructures fabricated in a planar process and assembled in a single step. Multiple plates are constrained by hinges in such a way as to reduce the assembly process to a single degree-of-freedom of motion. Serial microassembly of these structures is simpler; moreover, self-assembly using hydrodynamic forces during release is much more feasible than with earlier, multiple degree-of-freedom hinged structures. A 250-{micro}m corner cube reflector, a 6-sided closed box, and a 3-D model of the Berkeley Campanile clock tower have been demonstrated in the 4-level polysilicon SUMMiT MEMS foundry.

The authors demonstrate, for the first time, a functional N-p-n heterojunction bipolar transistor using a novel material, InGaAsN, with a bandgap energy of 1.2eV as the p-type base layer. A 300{angstrom}-thick In{sub x}Ga{sub 1-x}As graded layer was introduced to reduce the conduction band offset at the p-type InGaAsN base and n-type GaAs collector junction. For an emitter size of 500 {mu}m{sup 2}, a peak current gain of 5.3 has been achieved.

The authors demonstrated a functional PnP double heterojunction bipolar transistor (DHBT) using AlGaAs, InGaAsN, and GaAs. The band alignment between InGaAsN and GaAs has a large {triangle}E{sub c} and negligible {triangle}E{sub v}, this unique characteristic is very suitable for PnP DHBT applications. The metalorganic vapor phase epitaxy (MOCVD) grown Al{sub 0.3}Ga{sub 0.7}As/In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01}/GaAs PnP DHBT is lattice matched to GaAs and has a peak current gain of 25. Because of the smaller bandgap (E{sub g}=1.20eV) of In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01} used for the base layer, this device has a low V{sub ON} of 0.79 V, which is 0.25 V lower than in a comparable Pnp AlGaAs/GaAs HBT. And because GaAs is used for the collector, its BV{sub CEO} is 12 V, consistent with BV{sub CEO} of AlGaAs/GaAs HBTs.

The natural space radiation environment presents a great challenge to present and future satellite systems with significant assets in space. Defining requirements for such systems demands knowledge about the space radiation environment and its effects on electronics and optoelectronics technologies, as well as suitable risk assessment of the uncertainties involved. For mission of high radiation levels, radiation-hardened integrated circuits will be required to preform critical mission functions. The most successful systems in space will be those that are best able to blend standard commercial electronics with custom radiation-hardened electronics in a mix that is suitable for the system of interest.

A new mode of operation for an ion mobility spectrometer (IMS) has been demonstrated that uses potential wells to trap and separate ions by their mobility. This mode of operation has been made feasible by the improvements in personal computers that now allow real-time control of the potentials on ring electrodes in the IMS drift tube. This mode of operation does not require a shutter grid and allows the accumulation of ions in the potential well to enhance the ion signal. Loss of ions from the potential well is controlled by the radial electric fields required by Gauss's law.

In their recent paper, Djikpesse and Tarantola (Geophysics 65 (4) pp. 1023-1035, hereinafter D and T) raise a central question about geophysical inversion: how accurately must the physics of seismic waves in the Earth be modeled in order that inversion succeed? Two general criteria for successful inversion appear in D and T's discussion: fit of predicted to observed data, and prediction of Earth structure. The hypothesis underlying inversion is that these criteria are unextricably linked, so that data fit should lead to accurate inference of subsurface features. The authors have also worked on the data discussed in D and T, using different modeling choices and inversion algorithms but also achieving quite successful inversions, in both senses. They feel that a brief comparison of methods and results might highlight the subtle relation between accuracy in modeling and success in inversion as well as raising questions about the appropriateness of D and T's modeling and inversion choices.

Phosphonate binding sites in guanidine and ammonium surface-functionalized silica xerogels were prepared via the molecular imprinting technique and characterized using solid state {sup 31}P MAS NMR. One-point, two-point, and non-specific host-guest interactions between phenylphosphonic acid (PPA) and the functionalized gels were distinguished by characteristic chemical shifts of the observed absorption peaks. Using solid state as well as solution phase NMR analyses, absorptions observed at 15.5 ppm and 6.5 ppm were identified as resulting from the 1:1 (one-point) and 2:1 (two-point) guanidine to phosphonate interactions, respectively. Similar absorptions were observed with the ammonium functionalized gels. By examining the host-guest interactions within the gels, the efficiency of the molecular imprinting procedure with regard to the functional monomer-to-template interaction could be readily assessed. Template removal followed by substrate adsorption studies conducted on the guanidine functionalized gels provided a method to evaluate the binding characteristics of the receptor sites to a phosphonate substrate. During these experiments, {sup 29}Si and {sup 31}P MAS NMR acted as diagnostic monitors to identify structural changes occurring in the gel matrix and at the receptor site from solvent mediated processes.

The adequacy for laboratory testing of four dolomite cores from the Culebra Dolomite of the Rustler Formation at the Waste Isolation Pilot Plant near Carlsbad, New Mexico, were evaluated using representative elementary volume (REV) theory. Gamma ray computerized tomography created three-dimensional grids of bulk density and macropore index over volumes from 1.4 x 10-7 to 1.6 L. Three different methods for both volume averaging and REV analysis were applied and compared. Both density and macropore index converged to single values with increasing volume, which meets the most common qualitative definition of a REV. Statistical test results for the relatively homogeneous samples indicate that volumes larger than 1 to 7 mL have constant properties. Contrarily, a highly varied sample required 250 and 373 mL to achieve invariant density and macropore characteristics, respectively. Prismatic volume averaging was found to be better than slice averaging, while a qualitative test for the REV provided similar results as a rigorous statistical method. All cores were larger than the REV but were significantly different from one another. This implies that multiple cores are necessary to determine the entire range of transport properties within the rock.

The effective-porosity approach and the dual-porosity approach are examined as two alternative conceptual models of radionuclide migration in fractured media of the saturated zone at Yucca Mountain. Numerical simulations of onedimensional radionuclide transport are performed for the domain relevant to repository performance assessment using the two alternative conceptual approaches. Dual-porosity solute transport modeling produces similar results to effective-porosity modeling for fracture spacing of less than approximately 1 m and greater than about 200 m, which corresponds to values of effective porosity equal to the matrix porosity and the fracture porosity, respectively. For intermediate values of fracture spacing, the dual-porosity approach results in concentration breakthrough curves that differ significantly from the effectiveporosity approach and are characterized by earlier first arrival, greater apparent dispersion, and lower concentrations at later times. The effective-porosity approach, as implemented in recent performance assessment analyses of saturated zone transport at Yucca Mountain, is conservative compared to the dual-porosity approach in terms of both radionuclide concentrations and, generally, travel times.

Injection of high power, multi-mode laser profiles into a fiber optic delivery system requires controlling a number of injection parameters to maximize throughput and minimize concerns for optical damage both at the entrance and exit faces of the fiber optic. A simple method for simultaneously achieving a compact fiber injection geometry and control of these injection parameters, independent of the input source characteristics, is provided by a refractive lenslet array and simple injection lens configuration. Design criteria together with analytical and experimental results for the refractive lenslet array and short focal length injection lens are presented. This arrangement provides a uniform spatial intensity distribution at the fiber injection plane to a large degree independent of the source mode structure, spatial profile, divergence, size, and/or alignment to the injection system. This technique has application to a number of laser systems where uniform illumination of a target or remote delivery of high peak power is desired.

SNLO is public domain software developed at Sandia Nat. Labs. It is intended to assist in the selection of the best nonlinear crystal for a particular application, and in predicting its performance. This paper briefly describes its functions and how to use them.

The variation of the value of the linewidth of an excitonic transition in InGaAsN alloys (1% and 2% nitrogen) as a function of hydrostatic pressure using photoluminescence spectroscopy is studied at 4 K. The excitonic linewidth increases as a function of pressure until about 100 kbar after which it tends to saturate. This pressure dependent excitonic linewidth is used to derive the pressure variation of the exciton reduced mass using a theoretical formalism based on the premise that the broadening of the excitonic transition is caused primarily by compositional fluctuations in a completely disordered alloy. The linewidth derived ambient pressure masses are compared and found to be in agreement with other mass measurements. The variation of this derived mass is compared with the results from a nearly first-principles approach in which calculations based on the local density approximation to the Kohn-Sham density functional theory are corrected using a small amount of experimental input.

In this paper, we overview several of the critical materials growth, design and performance issues for nitride-based UV (<400 nm) LEDs. The critical issue of optical efficiency is presented through temperature-dependent photoluminescence studies of various UV active regions. These studies demonstrate enhanced optical efficiencies for active regions with In-containing alloys (InGaN, AlInGaN). We discuss the trade-off between the challenging growth of high Al containing alloys (AlGaN, AlGaInN), and the need for sufficient carrier confinement in UV heterostructures. Carrier leakage for various composition AlGaN barriers is examined through a calculation of the total unconfined carrier density in the quantum well system. We compare the performance of two distinct UV LED structures: GaN/AlGaN quantum well LEDs for λ<360 nm emission, and InGaN/AlGaInN quantum well LEDs for 370 nm<λ<390 nm emission.

The following topics related to radionuclide and colloid transport in the Culebra Dolomite in the 1996 performance assessment for the Waste Isolation Pilot Plant (WIPP) are presented: (i) mathematical description of models: (ii) uncertainty and sensitivity analysis results arising from subjective (i,e. epistemic) uncertainty for individual releases; and (iii) construction of complementary cumulative distribution functions (CCDFs) arising from stochastic (i.e. aleatory) uncertainty. The presented results indicate that radionuclide and colloid transport in the Culebra Dolomite does not constitute a serious threat to the effectiveness of the WIPP as a disposal facility for transuranic waste. Even when the effects of uncertain analysis inputs are taken into account, no radionuclide transport to the boundary with the accessible environment was observed; thus, the associated CCDFs for comparison with the boundary line specified in the US Environmental Protection Agency's standard for the geologic disposal of radioactive waste (40 CFR 191, 40 CFR 194) are degenerate in the sense of having a probability of zero of exceeding a release of zero.

We have designed and assembled two generations of integrated micro-optical systems that deliver pump light and detect broadband laser-induced fluorescence in micro-fluidic chemical separation systems employing electrochromatography. The goal is to maintain the sensitivity attainable with larger, tabletop machines while decreasing package size and increasing throughput (by decreasing the required chemical volume). One type of micro-optical system uses vertical-cavity surface-emitting lasers (VCSELs) as the excitation source. Light from the VCSELs is relayed with four-level surface relief diffractive optical elements (DOEs) and delivered to the chemical volume through substrate-mode propagation. Indirect fluorescence from dye-quenched chemical species is collected and collimated with a high numerical aperture DOE. A filter blocks the excitation wavelength, and the resulting signal is detected as the chemical separation proceeds. Variations of this original design include changing the combination of reflective and transmissive DOEs and optimizing the high numerical aperture DOE with a rotationally symmetric iterative discrete on-axis algorithm. We will discuss the results of these implemented optimizations.

The requirement to efficiently form images over a large range of geometries has a profound impact on the design of a Synthetic Aperture Radar (SAR) system. This article shows how a data set conducive to efficient processing might increase the total RF bandwidth. It also presents examples of how a fixed RF bandwidth might then limit SAR geometries.

Because of limited direct observation, understanding of the interior conditions of the massive storage caverns constructed in Gulf Coast salt domes is realizable only through predictions of salt response. Determination of the potential for formation of salt spalls, leading to eventual salt falls, is based on salt creep and fracture using the Multimechanism-Deformation Coupled Fracture (MCDF) model. This is a continuum model for creep, coupled to continuum damage evolution. The model has been successfully tested against underground results of damage around several test rooms at the Waste Isolation Pilot Plant (WIPP). Model simulations, here, evaluate observations made in the Strategic Petroleum Reserve (SPR), storage caverns, namely, the accumulation of material on cavern floors and evidence of salt falls. A simulation of a smooth cavern wall indicates damage is maximum at the surface but diminishes monotonically into the salt, which suggests the source of salt accumulation is surface sluffing. If a protuberance occurs on the wall, fracture damage can form beneath the protuberance, which will eventually cause fracture, and lead to a salt fall.

This paper will describe an algorithm for detecting and classifying seismic and acoustic signals for unattended ground sensors. The algorithm must be computationally efficient and continuously process a data stream in order to establish whether or not a desired signal has changed state (turned-on or off). The paper will focus on describing a Fourier-based technique that compares the running power spectral density estimate of the data to a predetermined signature in order to determine if the desired signal has changed state. How to establish the signature and the detection thresholds will be discussed as well as the theoretical statistics of the algorithm for the Gaussian noise case with results from simulated data. Actual seismic data results will also be discussed along with techniques used to reduce false alarms due to the inherent nonstationary noise environments found with actual data.

We study the low-temperature in-plane magnetoconductance of vertically coupled double quantum wires. Using a novel flip-chip technique, the wires are defined by two pairs of mutually aligned split gates on opposite sides of a≤1 micron thick AlGaAs/GaAs double quantum well heterostructure. We observe quantized conductance steps due to each quantum well and demonstrate independent control of each 1D wire. A broad dip in the magnetoconductance at approximately 6 T is observed when a magnetic field is applied perpendicular to both the current and growth directions. This conductance dip is observed only when 1D subbands are populated in both the top and bottom constrictions. This data is consistent with a counting model whereby the number of subbands crossing the Fermi level changes with field due to the formation of an anticrossing in each pair of 1D subbands.

A simple numerical procedure for predicting damage and permeability in the disturbed rock zone (DRZ) is given. The empirical procedure predicts damage based on a function of stress tensor invariants. For a wttte class of problems hydro logic/mechanical coupling is necessary for proper analysis. The RATDAMPER procedure incorporates dilatant volumetric strain and permeability. It has been implemented in a weakly coupled code, which combines a finite element structural code and a finite difference multi-phase fluid flow code. Using the development of inelastic volumetric strain, a value of permeability can be assigned. This flexibility allows empirical permeability functional relationships to be evaluated.

The design of general-purpose dynamic load-balancing tools for parallel applications is more challenging than the design of static partitioning tools. Both algorithmic and software engineering issues arise. We have addressed many of these issues in the design of the Zoltan dynamic load-balancing library. Zoltan has an object-oriented interface that makes it easy to use and provides separation between the application and the load-balancing algorithms. It contains a suite of dynamic load-balancing algorithms, including both geometric and graph-based algorithms. Its design makes it valuable both as a partitioning tool for a variety of applications and as a research test-bed for new algorithmic development. In this paper, we describe Zoltan's design and demonstrate its use in an unstructured-mesh finite element application.

Intelligent, integrated microsystems combine some or all of the functions of sensing, processing information, actuation, and communication within a single integrated package, and preferably upon a single silicon chip. As the elements of these highly integrated solutions interact strongly with each other, the microsystems can be neither designed nor fabricated piecemeal, in contrast to the more familiar assembled products. Driven by technological imperatives, microsystems will best be developed by multi-disciplinary teams, most likely within flatter, less hierarchical organizations. Standardization of design and process tools around a single, dominant technology will expedite economically viable operation under a common production infrastructure. The production base for intelligent, integrated microsystems has elements in common with the mathematical theory of chaos. Similar to chaos theory, the development of microsystems technology will be strongly dependent on, and optimized to, the initial product requirements that will drive standardization-thereby further rewarding early entrants to integrated microsystems technology.

Monte Carlo (MC) simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional (2D) exchange and double-quantum (2Q) nuclear magnetic resonance (NMR) experiments of phosphate glasses. These MC simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

Junction field effect transistors (JFET) were fabricated on a GaN epitaxial structure grown by metal organic chemical vapor deposition. The DC and microwave characteristics, as well as the high temperature performance of the devices were studied. These devices exhibited excellent pinch-off and a breakdown voltage that agreed with theoretical predictions. An extrinsic transconductance (gm) of 48 mS/mm was obtained with a maximum drain current (ID) of 270 mA/mm. The microwave measurement showed an fT of 6 GHz and an fmax of 12 GHz. Both the ID and the gm were found to decrease with increasing temperature, possibly due to lower electron mobility at elevated temperatures. These JFETs exhibited a significant current reduction after a high drain bias was applied, which was attributed to a partially depleted channel caused by trapped electrons in the semi-insulating GaN buffer layer.

An overview of the use of classical mechanical molecular simulations of porphyrins, hydroporphyrins and heme proteins is given. The topics cover molecular mechanics calculations of structures and conformer energies of porphyrins, energies of barriers for interconversion between stable conformers, molecular dynamics of porphyrins and heme proteins, and normal-coordinate structural analysis of experimental and calculated porphyrin structures. Molecular mechanics and dynamics are currently a fertile area of research on porphyrins. In the future, other computational methods such as Monte Carlo simulations, which have yet to be applied to porphyrins, will come into use and open new avenues of research into molecular simulations of porphyrins. Copyright (C) 2000 John Wiley and Sons, Ltd.

Using an interfacial force microscope, the measured elastic response of 100-nm-thick Au films was found to be strongly correlated with the films' stress state and thermal history. Large, reversible variations (2×) of indentation modulus were recorded as a function of applied stress. Low-temperature annealing caused permanent changes in the films' measured elastic properties. The measured elastic response was also found to vary in close proximity to grain boundaries in thin films and near surface steps on single-crystal surfaces. These results demonstrate a complex interdependence of stress state, defect structure, and elastic properties in thin metallic films.

This paper is an overview of the wafer and reticle positioning system of the Extreme Ultraviolet Lithography (EUVL) Engineering Test Stand (ETS). EUVL represents one of the most promising technologies for supporting the integrated circuit (IC) industry's lithography needs for critical features below 100 nm. EUVL research and development includes development of capabilities for demonstrating key EUV technologies. The ETS is under development at the EUV Virtual National Laboratory, to demonstrate EUV full-field imaging and provide data that supports production-tool development. The stages and their associated metrology operate in a vacuum environment and must meet stringent outgassing specifications. A tight tolerance is placed on the stage tracking performance to minimize image distortion and provide high position repeatability. The wafer must track the reticle with less than ±3 nm of position error and jitter must not exceed 10 nm rms. To meet these performance requirements, magnetically levitated positioning stages utilizing a system of sophisticated control electronics will be used. System modeling and experimentation have contributed to the development of the positioning system and results indicate that desired ETS performance is achievable.

Two-phase characteristic curves are necessary for the simulation of water and vapor flow in porous media. Existing functions such as van Genuchten [1980], Brooks and Corey [1966], and Luckner et al. [1989] have significant limitations in the dry region as the liquid saturation goes to zero. This region, which is important in a number of applications, including liquid and vapor flow and vapor-solid sorption, has been the subject of a number of previous investigations. Most previous studies extended standard capillary pressure curves into the adsorption region to zero water content and required a refitting of the revised curves to the data. In contrast, the present method provides for a simple extension of existing capillary pressure curves without the need to refit the experimental data. Therefore previous curve fits can be used, and the transition between the existing fit and the relationship in the adsorption region is easily calculated. The data-model comparison shows good agreement. This extension is a simple and convenient way to extend existing curves to the dry region.

A significant improvement to the classical least-squares (CLS) multivariate analysis method has been developed. The new method, called prediction-augmented classical least-squares (PACLS), removes the restriction for CLS that all interfering spectral species must be known and their concentrations included during the calibration. We demonstrate that PACLS can correct inadequate CLS models if spectral components left out of the calibration can be identified and if their 'spectral shapes' can be derived and added during a PACLS prediction step. The new PACLS method is demonstrated for a system of dilute aqueous solutions containing urea, creatinine, and NaCl analytes with and without temperature variations. We demonstrate that if CLS calibrations are performed with only a single analyte's concentrations, then there is little, if any, prediction ability. However, if pure-component spectra of analytes left out of the calibration are independently obtained and added during PACLS prediction, then the CLS prediction ability is corrected and predictions become comparable to that of a CLS calibration that contains all analyte concentrations. It is also demonstrated that constant-temperature CLS models can be used to predict variable-temperature data by employing the PACLS method augmented by the spectral shape of a temperature change of the water solvent. In this case, PACLS can also be used to predict sample temperature with a standard error of prediction of 0.07°C even though the calibration data did not contain temperature variations. The PACLS method is also shown to be capable of modeling system drift to maintain a calibration in the presence of spectrometer drift.

MicroElectroMechanical Systems (MEMS) were subjected to a vibration environment that had a peak acceleration of 120 g and spanned frequencies from 20 to 2000 Hz. The device chosen for this test was a surface-micromachined microengine because it possesses many elements (springs, gears, rubbing surfaces) that may be susceptible to vibration. The microengines were unpowered during the test. We observed 2 vibration-related failures and 3 electrical failures out of 22 microengines tested. Surprisingly, the electrical failures also arose in four microengines in our control group indicating that they were not vibration related. Failure analysis revealed that the electrical failures were due to shorting of stationary comb fingers to the ground plane.

Scattering to extinction cross-section ratios, ρse, were measured using the NIST Large Agglomerate Optics Facility for soot produced from ethene and acetylene laminar diffusion flames. Measurements were performed using light sources at 543.5 nm, 632.8 nm, and 856 nm. The average scattering to extinction cross-section ratios for these wavelengths are equal to 0.245, 0.195, and 0.195 for ethene and 0.311, 0.228, and 0.237 for acetylene. The 856 nm measurements represent the longest wavelength for which accurate scattering measurements have been performed for soot. The size distribution and fractal properties of the two soots were determined to assess the effects of limited acceptance angle range, finite size of the sensor, and departure from cosine response on the uncertainty in the measurement of ρse. The expanded relative uncertainty (95% confidence level) was found to be ±6% at the two visible wavelengths and ±8% at 856 nm. Both the magnitude and wavelength dependence of ρse for the present experiments are significantly different from those reported by Krishnan et al. [7] for overfire soot produced using a turbulent flame. The results are compared with the predictions of fractal optics.

In order to determine the susceptibility of our MEMS (MicroElectroMechanical Systems) devices to shock, tests were performed using haversine shock pulses with widths of 1 to 0.2 ms in the range from 500 g to 40,000 g. We chose a surface-micromachined microengine because it has all the components needed for evaluation: springs that flex, gears that are anchored, and clamps and spring stops to maintain alignment. The microengines, which were unpowered for the tests, performed quite well at most shock levels with a majority functioning after the impact. Debris from the die edges moved at levels greater than 4,000 g causing shorts in the actuators and posing reliability concerns. The coupling agent used to prevent stiction in the MEMS release weakened the die-attach bond, which produced failures at 10,000 g and above. At 20,000 g we began to observe structural damage in some of the thin flexures and 2.5-micron diameter pin joints. We observed electrical failures caused by the movement of debris. Additionally, we observed a new failure mode where stationary comb fingers contact the ground plane resulting in electrical shorts. These new failures were observed in our control group indicating that they were not shock related.

Dispersion of solutes in a variable aperture fracture results from a combination of molecular diffusion and velocity variations in both the plane of the fracture (macrodispersion) and across the fracture aperture (Taylor dispersion). We use a combination of physical experiments and computational simulations to test a theoretical model in which the effective longitudinal dispersion coefficient D(L) is expressed as a sum of the contributions of these three dispersive mechanisms. The combined influence of Taylor dispersion and macrodispersion results in a nonlinear dependence of D(L) on the Peclet number (Pe = V/D(m), where V is the mean solute velocity,is the mean aperture, and D(m) is the molecular diffusion coefficient). Three distinct dispersion regimes become evident: For small Pe (Pe << 1), molecular diffusion dominates resulting in D(L) proportional to Pe0; for intermediate Pe, macrodispersion dominates (D(L) proportional to Pe); and for large Pe, Taylor dispersion dominates (D(L) proportional to Pe2). The Pe range corresponding to these different regimes is controlled by the statistics of the aperture field. In particular, the upper limit of Pe corresponding to the macrodispersion regime increases as the macrodispersivity increases. Physical experiments in an analog, rough-walled fracture confirm the nonlinear Pe dependence of D(L) predicted by the theoretical model. However, the theoretical model underestimates the magnitude of D(L). Computational simulations, using a particle-tracking algorithm that incorporates all three dispersive mechanisms, agree very closely with the theoretical model predictions. The close agreement between the theoretical model and computational simulations is largely because, in both cases, the Reynolds equation describes the flow field in the fracture. The discrepancy between theoretical model predictions and D(L) estimated from the physical experiments appears to be largely, due to deviations from the local cubic law assumed by the Reynolds equation.

A long-standing goal of the equation of state (EOS) community has been the development of a loading capability for direct measurement of material properties along an isentrope. Previous efforts on smooth bore launchers have been somewhat successful, but quite difficult to accurately reproduce, had pressure limitations, or tended to be a series of small shocks as opposed to a smoothly increasing pressure load. A technique has recently been developed on the Sandia National Laboratories Z accelerator which makes use of the high current densities and magnetic fields available to produce nearly isentropic compression of samples that are approximately 1 mm in thickness over approximately 120 ns. Velocity interferometry is used to measure the rear surface motion of these samples. The resulting time resolved velocity profiles from multiple sample thicknesses provide information about mechanical response under isentropic loading conditions and phase transition kinetics. Feasibility experiments have been performed to pressures of approximately 130 kbar in copper and 300 kbar in iron with effects of the α–ε phase change kinetics in iron clearly observed. Work is in progress to achieve 1%–2% accuracy in [formula omitted] space along an isentrope, provide uniaxial strain, and to eliminate magnetic field and current diffusion within the sample of interest. © 2000, American Institute of Physics. All rights reserved.

The success of bandgap engineering has made high-efficiency broadband multi-junction solar cells possible with photo-response out to the band edge of germanium. Modeling has been conducted which suggests that current double-layer antireflection coating technology is not adequate for these devices in certain cases. Approaches for the development of higher performance antireflection coatings are examined. A new antireflection coating structure based on the use of Herpin equivalent layers is presented. Optical modeling of the new AR coating suggests a decrease in the solar weighted reflectance of 2.5% absolute over typically used double-layer antireflection coatings. This structure requires no additional optical material development and characterization because no new optical materials are necessary. Experimental results and a sensitivity analysis are presented. © 2000 Elsevier Science B.V. All rights reserved.

Structural dynamic systems are often attached to a support structure to simulate proper boundary conditions during testing. In some cases, the support structure is fairly simple and can be modeled by discrete springs and dampers. In other cases, the desired test conditions necessitate the use of a support structure which introduces dynamics of its own. For such cases, a more complex structural dynamic model is required to simulate the response of the full combined system. In this paper, experimental frequency response functions, admittance function modeling concepts, and least squares reductions are used to develop a support structure model including both translational and rotational degrees of freedom at an attachment location. Subsequently, the modes of the support structure are estimated, and a NASTRAN model is created for attachment to the tested system.

Useful products generated from interferometric synthetic aperture radar (IFSAR) complex data include height measurement, coherent change detection, and classification. The IFSAR coherence is a spatial measure of complex correlation between two collects, a product of IFSAR signal processing. A tacit assumption in such IFSAR signal processing is that the terrain height is constant across an averaging box used in the process of correlating the two images. This paper presents simulations of IFSAR coherence if two targets with different heights exist in a given correlation cell, a condition in IFSAR collections produced by layover. It also includes airborne IFSAR data confirming the simulation results. The paper concludes by exploring the implications of the results on IFSAR height measurements and classification.

Bis(cyclopentadienyl)magnesium (MgCp2) is used commonly as a source for doping nitride materials with magnesium. Increased oxygen incorporation known to accompany the use of MgCp2 makes the purity of this precursor an important consideration in nitride CVD. Gas chromatography-mass spectroscopy (GCMS) methods have now been developed for the identification of volatile impurities in MgCp2. Diethylether, an oxygen containing organic compound (CH 3CH2OCH2CH3), and additional organic impurities were found in the MgCp2 supplied by three manufacturers. Subsequent refinements in the synthetic processes by these companies have resulted in the availability of MgCp2 free of ether and other organic impurities as determined by GCMS.

Metal-reinforced Al2-O3-matrix composites were prepared using reactive hot pressing. The volume fraction of the reinforcing phase was controlled by the stoichiometry of the particular displacement reaction used. Dense Al2O3-Ni and Al2O3-Nb composites were fabricated using this technique. The best combination of strength, 610 MPa, and toughness, 12 MPam 1/2 , was found for the Al2O3-Ni composites. Indentation cracks and fracture surfaces showed evidence of ductile deformation of the Ni phase. The Al2O3-Nb composites had high strength, but the toughness was lower than expected due to the poor bonding between the Nb and Al2O3 phases.

Industrial, military, medical, and research and development applications of lasers frequently require a beam with a specified irradiance distribution in some plane. A common requirement is a laser profile that is uniform over some cross-section. Such applications include laser/material processing, laser material interaction studies, fiber injection systems, optical data/image processing, lithography, medical applications, and military applications. Laser beam shaping techniques can be divided in to three areas: apertured beams, field mappers, and multi-aperture beam integrators. An uncertainty relation exists for laser beam shaping that puts constraints on system design. In this paper we review the basics of laser beam shaping and present applications and limitations of various techniques.

Ongoing hydrothermal Cs-Ti-Si-O-H2O phase investigations has produced several new ternary phases including a novel microporous Cs-silicotitanate molecular sieve, SNL-B with the approximate formula of Cs3TiSi3O9.5 · 3H2O SNL-B is only the second molecular sieve, Cs-silicotitanate phase reported to have been synthesized by hydrothermal methods. Crystallites are very small (0.1 x 2 μm2) with a blade-like morphology. SNL-B is confirmed to be a three-dimensional molecular sieve by a variety of characterization techniques (N2 adsorption, ion exchange, water adsorption/desorption, solid state cross polarization-magic angle spinning nuclear magnetic resonance). SNL-B is able to desorb and adsorb water from its pores while retaining its crystal structure and exchanges Cs cations readily. Additional techniques were used to describe fundamental properties (powder X-ray diffraction, FTIR, 29Si and 133Cs MAS NMR, DTA, SEM/EDS, ion selectivity, and radiation stability). The phase relationships of metastable SNL-B to other hydrothermally synthesized Cs-Ti-Si-O-H2O phases are discussed, particularly its relationship to a Cs-silicotitanate analogue of pharmacosiderite, and a novel condensed phase, a polymorph of Cs2TiSi6O15 (SNL-A). (C) 2000 Elsevier Science B.V. All rights reserved. Ongoing hydrothermal Cs-Ti-Si-O-H2O phase investigations has produced several new ternary phases including a novel microporous Cs-silicotitanate molecular sieve, SNL-B with the approximate formula of Cs3TiSi3O9.5·3H2O. SNL-B is only the second molecular sieve, Cs-silicotitanate phase reported to have been synthesized by hydrothermal methods. Crystallites are very small (0.1×2 μm2) with a blade-like morphology. SNL-B is confirmed to be a three-dimensional molecular sieve by a variety of characterization techniques (N2 adsorption, ion exchange, water adsorption/desorption, solid state cross polarization-magic angle spinning nuclear magnetic resonance). SNL-B is able to desorb and adsorb water from its pores while retaining its crystal structure and exchanges Cs cations readily. Additional techniques were used to describe fundamental properties (powder X-ray diffraction, FTIR, 29Si and 133Cs MAS NMR, DTA, SEM/EDS, ion selectivity, and radiation stability). The phase relationships of metastable SNL-B to other hydrothermally synthesized Cs-Ti-Si-O-H2O phases are discussed, particularly its relationship to a Cs-silicotitanate analogue of pharmacosiderite, and a novel condensed phase, a polymorph of Cs2TiSi6O15 (SNL-A).

In this article we concisely present several modern strategies that are applicable to drift-dominated carrier transport in higher-order deterministic models such as the drift-diffusion, hydrodynamic, and quantum hydrodynamic systems. The approaches include extensions of `upwind' and artificial dissipation schemes, generalization of the traditional Scharfetter-Gummel approach, Petrov-Galerkin and streamline-upwind Petrov Galerkin (SUPG), `entropy' variables, transformations, least-squares mixed methods and other stabilized Galerkin schemes such as Galerkin least squares and discontinuous Galerkin schemes. The treatment is representative rather than an exhaustive review and several schemes are mentioned only briefly with appropriate reference to the literature. Some of the methods have been applied to the semiconductor device problem while others are still in the early stages of development for this class of applications. We have included numerical examples from our recent research tests with some of the methods. A second aspect of the work deals with algorithms that employ unstructured grids in conjunction with adaptive refinement strategies. The full benefits of such approaches have not yet been developed in this application area and we emphasize the need for further work on analysis, data structures and software to support adaptivity. Finally, we briefly consider some aspects of software frameworks. These include dial-an-operator approaches such as that used in the industrial simulator PROPHET, and object-oriented software, support such as those in the SANDIA National Laboratory framework SIERRA.

The need to register data is abundant in applications such as: world modeling, part inspection and manufacturing, object recognition, pose estimation, robotic navigation, and reverse engineering. Registration occurs by aligning the regions that are common to multiple images. The largest difficulty in performing this registration is dealing with outliers and local minima while remaining efficient. A commonly used technique, iterative closest point, is efficient but is unable to deal with outliers or avoid local minima. Another commonly used optimization algorithm, simulated annealing, is effective at dealing with local minima but is very slow. Therefore, the algorithm developed in this paper is a hybrid algorithm that combines the speed of iterative closest point with the robustness of simulated annealing. Additionally, a robust error function is incorporated to deal with outliers. This algorithm is incorporated into a complete modeling system that inputs two sets of range data, registers the sets, and outputs a composite model.

Sandia National Laboratories has learned through their process of technology transfer that not all high tech transfers are alike. They are not alike by the nature of the customers involved, the process of becoming involved with these customers and finally and most importantly the very nature of the technology itself. Here, the authors focus on technology transfer in the microsystems arena and specifically the sacrificial surface version of microsystems. They have learned and helped others learn that many MEMS applications are best realized through the use of surface micromachining (SMM). This is because SMM builds on the substantial integrated circuit industry. In this paper, the authors review Sandia's process for transferring a disruptive MEMS technology in numerous cases.

Sandia National Laboratories has been studying Energy Storage Systems since the late 1970s. To identify applications of energy storage, a two-phase Opportunities Analysis was conceptualized in FY94. Phase I of the project was completed and published in 1995. Phase II of the project is an extension of Phase I to reexamine the identified applications in the dynamic environment of today.

Vertical cavity surface emitting lasers (VCSELs) which operate in multiple transverse optical modes have been rapidly adopted into present data communication applications which rely on multi-mode optical fiber. However, operation only in the fundamental mode is required for free space interconnects and numerous other emerging VCSEL applications. Two device design strategies for obtaining single mode lasing in VCSELs based on mode selective loss or mode selective gain are reviewed and compared. Mode discrimination is attained with the use of a thick tapered oxide aperture positioned at a longitudinal field null. Mode selective gain is achieved by defining a gain aperture within the VCSEL active region to preferentially support the fundamental mode. VCSELs which exhibit greater than 3 mW of single mode output power at 850 nm with mode suppression ratio greater than 30 dB are reported.

Polysilsesquioxane foams and gels of the formula (RSiO1.5)n were produced via the catalytic an stoichiometric redistribution of organohydridosiloxanes. The extent of reaction was followed by both infrared (IR) and solid state NMR spectroscopy, following the disappearance of the SiH in the starting oligosiloxane.

An overview is given on the current status of three-dimensional (3D) photonic crystals. The realization of new 3d photonic crystal structures, the creation of high Q microcavities and the building of waveguide bends are presented. These devices form the basic building blocks for applications in signal processing and low threshold lasers.

The Waste Isolation Pilot Plant was licensed for disposal of transuranic wastes generated by the US Department of Energy. The facility consists of a repository mined in a bedded salt formation, approximately 650 m below the surface. Regulations promulgated by the US Environmental Protection Agency require that performance assessment calculations for the repository include the possibility that an exploratory drilling operation could penetrate the waste disposal areas at some time in the future. Release of contaminated solids could reach the surface during a drilling intrusion. One of the mechanisms for release, known as spallings, can occur if gas pressures in the repository exceed the hydrostatic pressure of a column of drilling mud. Calculation of solids releaes for spallings depends critically on the conceptual models for the waste, for the spallings process, and assumptions regarding driller parameters and practices. This paper presents a review of the evolution of these models during the regulatory review of the Compliance Certification Application for the repository. A summary and perspectives on the implementation of conservative assumptions in model development are also provided.

Laser deposits fabricated from two different compositions of 304L stainless steel powder were characterized to determine the nature of the solidification and solid state transformations. One of the goals of this work was to determine to what extent novel microstructures consisting of single-phase austenite could be achieved with the thermal conditions of the LENS process. Although ferrite-free deposits were not obtained, structures with very low ferrite content were achieved. It appeared that, with slight changes in alloy composition, this goal could be met via two different solidification and transformation mechanisms.

A literature survey and technical evaluation was carried out of past and present battery technologies with the goal of identifying appropriate candidates for use in geothermai borehole and, to a lesser extend, oil/gas boreholes. The various constraints that are posed by such an environment are discussed. The promise as well as the limitations of various candidate technologies are presented. Data for limited testing of a number of candidate systems are presented and the areas for additional future work are detailed. The use of low-temperature molten salts shows the most promise for such applications and includes those that are liquid at room temperature. The greatest challenges are to develop an appropriate electrochemical couple that is kinetically stable with the most promising electrolytes-both organic as well as inorganic- over the wide operating window that spans both borehole environments. © 2000 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

Effective use of a parallel computer requires that a calculation be carefully divided among the processors. This load balancing problem appears in many guises and has been a fervent area of research for the past decade or more. Although great progress has been made, and useful software tools developed, a number of challenges remain. It is the conviction of the author that these challenges will be easier to address if we first come to terms with some significant shortcomings in our current perspectives. This paper tries to identify several areas in which the prevailing point of view is either mistaken or insufficient. The goal is to motivate new ideas and directions for this important field. © 2000 Elsevier Science Inc.

This work points out that the costates are actually discontinuous functions of time for optimal control problems with Coulomb friction. In particular these discontinuities occur at the time points where the velocity of the system changes sign. To our knowledge, this has not been noted before. This phenomenon is demonstrated on a minimum-time problem with Coulomb friction and the consistency of discontinuous costates and switching functions with respect to the input switches is shown.

Valve-Regulated Lead-Acid (VRLA) batteries continue to be employed in a wide variety of applications for telecommunications and Uninterruptible Power Supply (UPS). With the rapidly growing penetration of Internet services, the requirements for standby power systems appear to be changing. For example, at last year's INTELEC, high voltage standby power systems up to 300-vdc were discussed as alternatives to the traditional 48-volt power plant. At the same time, battery reliability and the sensitivity of VRLAs to charging conditions (e.g., in-rush current, float voltage and temperature), continue to be argued extensively. Charge regimes which provide 'off-line' charging or intermittent charge to the battery have been proposed. Some of these techniques go against the widely accepted rules of operation for batteries to achieve optimum lifetime. Experience in the telecom industry with high voltage systems and these charging scenarios is limited. However, GNB has several years of experience in the installation and operation of large VRLA battery systems that embody many of the power management philosophies being proposed. Early results show that positive grid corrosion is not accelerated and battery performance is mantained even when the battery is operated at a partial state-of-charge for long periods of time.

The Accelerated Strategic Computing Initiative (ASCI) computational grid is being constructed to interconnect the high performance computing resources of the nuclear weapons complex. The grid will simplify access to the diverse computing, storage, network, and visualization resources, and will enable the coordinated use of shared resources regardless of location. To match existing hardware platforms, required security services, and current simulation practices, the Globus MetaComputing Toolkit was selected to provide core grid services. The ASCI grid extends Globus functionality by operating as an independent grid, incorporating Kerberos-based security, interfacing to Sandia's Cplant™, and extending job monitoring services. To fully meet ASCI's needs, the architecture layers distributed work management and criteria-driven resource selection services on top of Globus. These services simplify the grid interface by allowing users to simply request "run code X anywhere". This paper describes the initial design and prototype of the ASCI grid.

A collision model for the Direct Simulation Monte Carlo (DSMC) method is presented. The collision model is based on the BGK equation and makes use of the Cercignani ellipsoidal distribution to incorporate the effects of heat conductivity. Results obtained by the DSMC method and its BGK and BGKC modifications for a 10° wedge and a flat plate are presented and discussed. © 2000 by Sandia Corporation.

We have developed a stochastic model for the power generated by a photovoltaic (PV) power supply system that includes a rechargeable energy storage device. The ultimate objective of this work is to integrate this photovoltaic generator along with other generation sources to perform power flow calculations to estimate the reliability of different electricity grid configurations. For this reason, the photovoltaic power supply model must provide robust, efficient realizations of the photovoltaic electricity output under a variety of conditions and at different geographical locations. This has been achieved by use of a Karhunen-Loeve framework to model the solar insolation data. The capacity of the energy storage device, in this case a lead-acid battery, is represented by a deterministic model that uses an artificial neural network to estimate the reduction in capacity that occurs over time. When combined with an appropriate stochastic load model, all three elements yield a stochastic model for the photovoltaic power system. This model has been operated on the Monte Carlo principle in stand-alone mode to infer the probabilistic behavior of the system. In particular, numerical examples are shown to illustrate the use of the model to estimate battery life. By the end of one year of operation, there is a 50% probability for the test case shown that the battery will be at or below 95% of initial capacity. © 2000 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

This paper presents an investigation of a technique for using two-dimensional bodies composed of simple polygons with a body-decoupled uniform Cartesian grid in the Direct Simulation Monte Carlo method (DSMC). The method employs an automated grid preprocessing scheme beginning from a CAD geometry definition file, and is based on polygon triangulation using a trapezoid algorithm. A particle-body intersection time comparison is presented between the Icarus DSMC code using a body-fitted structured grid, and using a structured body-decoupled Cartesian grid with both linear and logarithmic search techniques. A comparison of neutral flow over a cylinder is presented using the structured body fitted grid, and the Cartesian body de-coupled grid.

In this paper we describe a high amplitude electrostatic drive for surface micromachined mechanical oscillators that may be suitable for vibratory gyroscopes. It is an advanced design of a previously reported dual mass oscillator (Dyck, et. al., 1999). The structure is a 2 degree-of-freedom, parallel-plate driven motion amplifier, termed the secondary mass drive oscillator (SMD oscillator). During each cycle the device contacts the drive plates, generating large electrostatic forces. Peak-to-peak amplitudes of 54 μm have been obtained by operating the structure in air with an applied voltage of 11 V. We describe the structure, present the analysis and design equations, and show recent results that have been obtained, including frequency response data, power dissipation, and out-of-plane motion.

The Transferable Potentials for Phase Equilibria-United Atom (TraPPE-UA) force field for hydrocarbons is extended to alkenes and alkylbenzenes by introducing the following pseudo-atoms: CH2(sp2), CH(sp2), C(sp2), CH(aro), R-C(aro) for the link to aliphatic side chains and C(aro) for the link of two benzene rings. In this united-atom force field, the nonbonded interactions of the hydrocarbon pseudo-atoms are solely governed by Lennard-Jones 12-6 potentials, and the Lennard-Jones well depth and size parameters for the new pseudo-atoms were determined by fitting to the single-component vapor-liquid-phase equilibria of a few selected model compounds. Configurational-bias Monte Carlo simulations in the NVT version of the Gibbs ensemble were carried out to calculate the single-component vapor-liquid coexistence curves for ethene, propene, 1-butene, trans- and cis-2-butene, 2-methylpropene, 1,5-hexadiene, 1-octene, benzene, toluene, ethylbenzene, propylbenzene, isopropylbenzene, o-, m-, and p-xylene, and naphthalene. The phase diagrams for the binary mixtures of (supercritical) ethene/n-heptane and benzene/n-pentane were determined from simulations in the NpT Gibbs ensemble. Although the TraPPE-UA force field is rather simple and makes use of relatively few different pseudo-atoms, its performance, as judged by comparisons to other popular force fields and available experimental data, is very satisfactory.

Verification and validation are the primary means to assess accuracy and reliability in computational simulations. This paper presents an extensive review of the literature in computational validation and develops a number of extensions to existing ideas. We discuss the early work in validation by the operations research, statistics, and CFD communities. The emphasis in our review is to bring together the diverse contributors to validation methodology and procedures. The disadvantages of standard practice of qualitative graphical validation are pointed out and the arguments for and the literature on validation quantification are presented. We discuss the attributes of a beneficial validation experiment hierarchy and then we give an example for a complex system; a hypersonic cruise missile. We present six recommended characteristics of how a validation experiment is designed, executed, and analyzed. Since one of the key features of a validation experiment is a careful experimental uncertainty estimation analysis, we discuss a statistical procedure that has been developed for improving the estimation of experimental uncertainty. One facet of code verification, the estimation of computational error and uncertainty, is discussed in some detail, but we do not address many other important issues in code verification. We argue for the separation of the concepts of error and uncertainty in computational simulations. Error estimation, primarily that due to numerical solution error, is discussed with regard to its importance in validation. In the same vein, we explain the need to move toward nondeterministic simulations in CFD validation, that is, the propagation of input quantity uncertainty in CFD simulations which yield probabilistic output quantities. We discuss the relatively new concept of validation quantification, also referred to as validation metrics. The inadequacy, in our view, of hypothesis testing in computational validation is discussed. We close the paper by presenting our ideas on validation metrics and we apply them to two conceptual examples. © 2000 The American Institute of Aeronautics and Astronautics Inc.

A number of one- and two-equation turbulence models are examined for hypersonic perfect- and real-gas flows with laminar, transitional, and turbulent flow regions. These models were generally developed for incompressible flows, and the extension to the hypersonic flow regime is discussed. In particular, inconsistencies in the formulation of diffusion terms for one-equation models are examined. For the Spalart-Allmaras model, the standard method for forcing transition at a specified location is found to be inadequate for hypersonic flows. An alternative transition method is proposed and evaluated for a Mach 8 flat plate test case. This test case is also used to evaluate three different two-equation turbulence models:.a low Reynolds number k - ε model, the Menter k-ω formulation, and the Wilcox (1998) k -ω model. These one- and two-equation models are then applied to the Mach 20 Reentry F flight vehicle. The Spalart-Allmaras model and both k-ω formulations are found to provide good agreement with the flight data for heat flux, while the Baldwin-Barth and low Reynolds number k - ε models overpredict the turbulent heating rates. Careful attention is given to solution verification in the areas of both iterative and grid convergence. © protection in the United States.

Preconcentration is a critical analytical procedure when designing a microsystem for trace chemical detection, because it can purify a sample mixture and boost the small analyte concentration to a much higher level allowing a better analysis. This paper describes the development of a micro-fabricated planar preconcentrator for the μChemLab™ at Sandia. To guide the design, an analytical model to predict the analyte transport, adsorption and desorption process in the preconcentrator has been developed. Experiments have also been conducted to analyze the adsorption and desorption process and to validate the model. This combined effort of modeling, simulation, and testing has led us to build a reliable, efficient preconcentrator with good performance.

A study of zeolite crystallization from sol-gel precursors using the vapor phase transport synthesis method has been performed. Zeolites (ZSM-5, ZSM-48, zeolite P, and sodalite) were crystallized by contacting vapor phase organic or organic-water mixtures with dried sodium silicate and dried sodium alumino-silicate gels. For each precursor gel, a ternary phase system of vapor phase organic reactant molecules was explored. The vapor phase reactant mixtures ranged from pure ethylene diamine, triethylamine, or water, to an equimolar mixture of each. In addition, a series of gels with varied physical and chemical properties were crystallized using the same vapor phase solvent mixture for each gel. The precursor gels and the crystalline products were analyzed via scanning electron microscopy, electron dispersive spectroscopy, X-ray mapping, powder X-ray diffraction, nitrogen surface area, Fourier transform infrared spectroscopy, and thermal analyses. The product phase and purity as a function of the solvent mixture, precursor gel structure, and precursor gel chemistry is discussed.

The desire to move high-energy Pulsed Power systems from the laboratory to practical field systems requires the development of compact lightweight drivers. This paper concerns an effort to develop such a system based on a plastic laminate strip Blumlein as the final pulse shaping stage for a 600 kV, 50ns, 5-ohm driver. A lifetime and breakdown study conducted with small-area samples identified Kapton sheet impregnated with Propylene Carbonate as the best material combination of those evaluated. The program has successfully demonstrated techniques for folding large area systems into compact geometry's and vacuum impregnating the laminate in the folded systems. The major operational challenges encountered revolve around edge grading and low inductance, low impedance switching. The design iterations and lessons learned will be discussed. A multistage prototype testing program has demonstrated 600kV operation on a short 6ns line. Full-scale prototypes are currently undergoing development and testing.

The accuracy of solar cells calibrated as primary reference cells is directly dependent on the accuracy of the pyrheliometer used to measure the direct beam solar irradiance on the cell. Pyrheliometers are also used in measuring performance of concentrating photovoltaic modules. In order to reduce errors in photovoltaic performance measurements, we have investigated the calibration uncertainties for pyrheliometers from two manufacturers. Our calibration comparisons are relative to an absolute cavity radiometer traceable to the World Radiometric Reference. This paper quantifies the effects of aging, temperature, time-rate-of-change of temperature, wind, solar spectral shifts, linearity, window transmission, and solar tracking on pyrheliometer calibrations. Uncertainty remaining after accounting for these factors is 0.8% at the 2-sigma level.

The objective of this study was to investigate the technology used by Spectrolab Inc. to manufacture photovoltaic modules that have provided twenty years of reliable service at Natural Bridges National Monument in southeastern Utah. A field survey, system performance tests, and a series of module and materials tests have confirmed the durability of the modules in the array. The combination of manufacturing processes, materials, and quality controls used by Spectrolab resulted in modules that have maintained a performance level close to the original specifications for twenty years. Specific contributors to the durability of the modules included polyinyl-butyral (PVB) encapsulant, expanded metal interconnects, silicon oxide anti-reflective coating, and excellent solder/substrate solderability.

A new valve regulated lead-acid (VRLA) gel motive power battery and PV system power center have been tested in the laboratory and at a PV hybrid telecommunication site. The power center provides battery charge control, system remote communications, and data acquisition at the field test site. Extensive laboratory and field-test data were used to improve battery performance by optimizing regulation voltages, finish-charge, and system design. After 1.5-years of service, battery and charge controller performance have met all performance requirements for the remote communications site at Sandia National Laboratories.

The bulk electrical anisotropy of sedimentary formations is a macroscopic phenomenon whic h can result from the presence of sand/shale laminae and varations in grain size and pore space. Accounting for its effects on induction log response is an ongoing research problem for the w ell-logging communit y since these types of sedimentary stuctures have long been correlated with productive hydrocarbon reservoirs. Presented here is a finite difference method for sim ulatingEM induction in a fully 3D anisotropic medium. This w ork differs from previous modeling efforts in that the electrical conductivity of the formation is represented as a full 3×3 tensor whose elements can vary arbitrarily with position throughout the formation. As an example, we simulate borehole induction tool responses in a crossbedded eolian sandstone to demonstrate the challenge faced by interpreters when electrical anisotropy is neglected.

Photovoltaic (PV) power systems, like other electrical systems, may be subject to unexpected ground faults. Installed PV systems always have invisible elements other than those indicated by their electrical schematics. Stray inductance, capacitance and resistance are distributed throughout the system. Leakage currents associated with the PV modules, the interconnected array, wires, surge protection devices and conduit add up and can become large enough to look like a ground-fault. PV systems are frequently connected to other sources of power or energy storage such as batteries, standby generators, and the utility grid. This complex arrangement of distributed power and energy sources, distributed impedance and proximity to other sources of power requires sensing of ground faults and proper reaction by the ground-fault protection devices. The different dc grounding requirements (country to country) often add more confusion to the situation. This paper discusses the ground-fault issues associated with both the dc and ac side of PV systems and presents test results and operational impacts of backfeeding commercially available ac ground-fault protection devices under various modes of operation. Further, the measured effects of backfeeding the tripped ground-fault devices for periods of time comparable to anti-islanding allowances for utility interconnection of PV inverters in the United States are reported.

Triple junction InGaP/GaAs/Ge solar cells are highly current mismatched due to the excess current generating capability of the germanium subcell. This severe current mismatch invites new approaches for increasing performance beyond that of current triple junctions. Presented here are two approaches for improving the efficiency of III-V multi-junctions beyond that of current triple junction technology. Both of these approaches involve the use of thin epitaxial germanium and do not require the development of new ∼1eV photovoltaic materials. The theoretical AM0 efficiency is over 30%. Modeling suggests the potential for over 1.5% absolute efficiency gain with respect to current InGaP/GaAs/Ge triple junction solar cells.

Sub-wavelength periodic texturing (gratings) of crystalline-silicon (c-Si) surfaces for solar cell applications can be designed for maximizing optical absorption in thin c-Si films. We have investigated c-Si grating structures using rigorous modeling, hemispherical reflectance, and internal quantum efficiency measurements. Model calculations predict almost ∼ 100 % energy coupling into obliquely propagating diffraction orders. By fabrication and optical characterization of a wide range of ID & 2D c-Si grating structures, we have achieved broadband, low (∼ 5 %) reflectance without an anti-reflection film. By integrating grating structures into conventional solar cell designs, we have demonstrated short-circuit current density enhancements of 3.4 and 4.1 mA/cm2 for rectangular and triangular 1D grating structures compared to planar controls. The effective path length enhancements due to these gratings were 2.2 and 1.7, respectively. Optimized 2D gratings are expected to have even better performance.

A maskless plasma texturing technique using Reactive Ion Etching for silicon solar cells results in a very low reflectance of 5.4 % before, and 3.9 % after SiN deposition. A detailed study of surface recombination and emitter properties was made, then solar cells were fabricated using the DOSS solar cell process. Different plasma-damage removal treatments are tested to optimize low lifetime solar cell efficiencies. Highest efficiencies are observed for little or no plasma-damage removal etching on mc-Si. Increased Jsc due to the RIE texture proved superior to a single layer anti-reflection coating. This indicates that RIE texturing is a promising texturing technique, especially applicable on lower lifetime (multicrystalline) silicon. The use of non-toxic, non-corrosive SF6 makes this process attractive for mass production.

The contact adhesive forces between two surfaces, one being a soft hemisphere and the other being a hard plate, can readily be determined by applying an external compressive load to mate the two surfaces and subsequently applying a tensile load to peel the surfaces apart. The contact region is assumed the superposition of elastic Hertzian pressure and of the attractive surface forces that act only over the contact area. What are the effects of the degree of surface contamination on adhesive forces? Clean aluminum surfaces were coated with hexadecane as a controlled contaminant. The force required to pull an elastomeric hemisphere from a surface was determined by contact mechanics, via the JKR model, using a model siloxane network for the elastomeric contact sphere. Due to the dispersive nature of the elastomer surface, larger forces were required to pull the sphere from a contaminated surface than a clean aluminum oxide surface.

A new class of semiconductor laser is presented that does not require p-n junctions. Spectral narrowing, lasing thresholds, beam divergence, temporal narrowing, and energies are shown for these lasers based on current filaments in bulk GaAs.

The Waste Isolation Pilot Plan requires a dependable shaft seal system to isolate the waste from the biosphere. This paper describes the shaft sealing system, which is designed to limit fluid transport through the four existing shafts. The design approach applies redundancy to functional elements and specifies multiple, common, low-permeability materials to ensure reliable performance. The system comprises 13 elements that completely fill the shafts with engineered materials possessing high density and low permeability. Laboratory and field measurements of component properties and performance provide the basis for the design and related evaluations. Hydrologic, mechanical, thermal, and physical features of the system are evaluated in a series of calculations. These calculations indicate that the design limits transport of fluids within the shafts, thereby limiting transport of hazardous material to regulatory boundaries. Additionally, the use or adaptation of existing technologies for seal construction combined with the use of available common materials assure that the design can be constructed.

The theory for immiscible mixtures by Drumheller and Bedform was compared with the theory of Passman, Nunziato, and Walsh. The conditions under these theories reduce to an equivalent formulation are described, and the differences in their microinertial descriptions are also investigated. Two variables play special roles in both theories. They are the true material density and the volume fraction.

Some materials may naturally form discontinuities such as cracks as a result of deformation. As an aid to the modeling of such materials, a new framework for the basic equations of continuum mechanics, called the 'peridynamic' formulation, is proposed. The propagation of linear stress waves in the new theory is discussed, and wave dispersion relations are derived. Material stability and its connection with wave propagation is investigated. It is demonstrated by an example that the reformulated approach permits the solution of fracture problems using the same equations either on or off the crack surface or crack tip. This is an advantage for modeling problems in which the location of a crack is not known in advance. © 1999 Elsevier Science Ltd. All rights reserved.

Trapped protons and electrons in the Earth's radiation belts and cosmic rays present significant challenges for electronics that must operate reliably in the natural space environment. Single event effects (SEE) can lead to sudden device or system failure, and total dose effects ran reduce the lifetime of a space-based telecommunications system. One of the greatest sources of uncertainty in developing radiation requirements for a space system is accounting for the small but finite probability that the system will be exposed to a massive solar particle event. Once specifications are decided, standard laboratory tests are available to predict the total dose response of MOS and bipolar components in space, but SEE testing of components can be more challenging. Prospects are discussed for device modeling and for the use of standard commercial electronics in space. © 1999 IEEE.

A long-standing conjecture in combinatorial optimization says that the integrality gap of the famous Held-Karp relaxation of the symmetric TSP is precisely 4/3. In this paper, we show that a slight strengthening of this conjecture implies a tight 4/3 integrality gap for a linear programming relaxation of the asymmetric TSP. This is surprising since no constant-factor approximation is known for the latter problem. Our main tools are a new characterization of the integrality gap for linear objective functions over polyhedra, and the isolation of `hard-to-round' solutions of the relaxations.

A capacitated covering integer programs (IP) is an integer program of the form min{cx|Ux≥d, 0≤x≤b, x∈Z+}, where all entries of c, U and d are nonnegative. Given such a formulation, the ratio between the optimal integer solution and the optimal solution to the linear program relaxation can be as bad as ∥d∥, even when U consists of a single row. It is shown that by adding additional inequalities, this ratio can be improved significantly. In the general case, the improved ratio is shown to be bounded by the maximum number of non-zero coefficients in a row of U, and a polynomial-time approximation is proved to achieve this bound.

The decomposition of unconfined rigid polyurethane foam has been modeled by a kinetic bond-breaking scheme describing degradation of a primary polymer and formation of a thermally stable secondary polymer. The bond-breaking scheme is resolved using percolation theory to describe evolving polymer fragments. The polymer fragments vaporize according to individual vapor pressures. Kinetic parameters for the model were obtained from thermal gravimetric analysis (TGA). The chemical structure of the foam was determined from the preparation techniques and ingredients used to synthesize the foam. Scale-up effects were investigated by simulating the response of an incident heat flux of 25 W/cm2 on a partially confined 8.8-cm diameter by 15-cm long right circular cylinder of foam that contained an encapsulated component. Predictions of internal foam and component temperatures, as well as regression of the foam surface, were in agreement with measurements using thermocouples and X-ray imaging.

An algorithm known as SMAC (Synthesize Modes And Correlate), based on principles of modal filtering, has been in development for a few years. The new capabilities of the automated version are demonstrated on test data from a complex shell/payload system. Examples of extractions from impact and shaker data are shown. The automated algorithm extracts 30 to 50 modes in the bandwidth from each column of the frequency response function matrix. Examples of the synthesized Mode Indicator Functions (MIFs) compared with the actual MIFs show the accuracy of the technique. A data set for one input and 170 accelerometer outputs can typically be reduced in an hour. Application to a test with some complex modes is also demonstrated.

The spectacular progress made during the last few years in reaching high energy densities in fast implosions of annular current sheaths (fast Z pinches) opens new possibilities for a broad spectrum of experiments, from x-ray generation to controlled thermonuclear fusion and astrophysics. At present Z pinches are the most intense laboratory x-ray sources (1.8 MJ in 5 ns from a volume 2 mm in diameter and 2 cm tall). Powers in excess of 200 TW have been obtained. This warrants summarizing the present knowledge of physics that governs the behavior of radiating, current-carrying plasma in fast Z pinches. This survey covers essentially all aspects of the physics of fast Z pinches: initiation, instabilities of the early stage, magnetic Rayleigh-Taylor instability in the implosion phase, formation of a transient quasiequilibrium near the stagnation point, and rebound. Considerable attention is paid to the analysis of hydrodynamic instabilities governing the implosion symmetry. Possible ways of mitigating these instabilities are discussed. Nonmagnetohydrodynamic effects (anomalous resistivity, generation of particle beams, etc.) are summarized. Various applications of fast Z pinches are briefly described. Scaling laws governing development of more powerful Z pinches are presented.

Important factors in the application of sensing technology to space applications are low mass, small size, and low power. All of these attributes are enabled by the application of MEMS and micro-fabrication technology to micro-sensors. Two types of sensors are utilized in space applications: remotes sensing from orbit around the earth or another planetary body, and point sensing in the spacecraft or external to it. Several Sandia projects that apply microfabrication technologies to the development of new sensing capabilities having the potential for space applications will be briefly described. The Micro-Navigator is a project to develop a MEMS-based device to measure acceleration and rotation in all three axes for local area navigation. The Polychromator project is a joint project with Honeywell and MIT to develop an electrically programmable diffraction grating that can be programmed to synthesize the spectra of molecules. This grating will be used as the reference cell in a gas correlation radiometer to enable remote chemical detection of most chemical species. Another area of research where micro-fabrication is having a large impact is the development of a "lab on a chip." Sandia's efforts to develop the μChemLab™ will be described including the development of microfabricated pre-concentrators, chromatographic columns, and detectors. Smart sensors that allow the spacecraft independent decision making capabilities depend on pattern recognition. Sandia's development of a new pattern recognition methodology that can be used to interpret sensor response as well as for target recognition applications will be described.

Microsystems involve several fabrication technologies, but share the common trait of dimensions and motions measured in microns. Small feature sizes and deflections make the detection of microdevice motion particularly difficult. The rapid operating frequencies of many microactuators compound the detection problem. Effective feedback, control, and performance measurement of microactuators thus become problematic. These measurements are particularly important, however, due to the developmental nature of many microsystem technologies. Wear, lifetime issues, and optimized drive signals, for example, are poorly understood for many actuation devices. As microactuators move out of the development stage and begin to perform work on external assemblies and environments, the various load conditions will also come into account. Since microactuators involve small masses and inertias, effective driving of external loads may require feedback-based control of the microdevice. Optical sensing technologies offer solutions to these problems of sensor motion, microactuator analysis during the development process, and integrated feedback for microactuators driving external loads. Optical methods also end themselves to the effectively 1D nature of many microsystem motions, limiting the required signal analysis to practical levels that support real-time measurement and control. This paper describes several optical techniques for sensing motion, performance, and feedback data, some of which can integrated with the microsystems themselves. For microactuators, experimental results indicate that real-time performance measurements are particularly revealing for understanding device motion and response. For microsensors, experimental result are also presented for interpreting motion using external and integrated optical techniques.

This paper describes mechanical designed concepts for a class of pivoting micromirrors that permit relatively large angles of orientation to be obtained when configured in large arrays. Micromirror arrays can be utilized in a variety of applications ranging from optical switching to beam-front correction in a variety of technologies. This particular work is concerned with silicon surface micromachining. The multi-layer polysilicon surface micromachined process developed at Sandia National Laboratories is used to fabricate micromirror arrays that consists of capacitive electrode pairs which are used to electrostatically actuator mirrors to their desired positions and suitable elastic suspensions which support the 2 micrometers thick mirror structures. The designs described have been fabricated and successfully operated.

The thermal conductivity of 304 stainless steel has been estimated from transient temperature measurements and knowing the volumetric heat capacity. Sensitivity coefficients were used to guide the design of this experiment as well as to estimate the confidence interval in the estimated thermal conductivity. The uncertainty on the temperature measurements was estimated by several means, and its impact on the estimated conductivity is discussed. The estimated thermal conductivity of 304 stainless steel is consistent with results from other sources.

In the present study, 10 impact tests were conducted on unpoled PZT 95/5, with 9% porosity and 2 at% Nb doping. These tests were instrumented to obtain time-resolved loading, unloading and span signatures. As well, PVDF gauges allowed shock timing to be established explicitly. The ferroelectric/antiferroelectric phases transition was manifested as a ramp to 0.4 GPa. The onset of crushup produced the most visible signature: a clear wave separation at 2.2 GPa followed by a highly dispersive wave. The end states also reflected crushup, and are consistent with earlier data and with related poled experiments. A span strength value of 0.17 GPa was measured for a shock stress of 0.5 GPa, this decreased to a very small value (no visible pullback signature) for a shock strength of 1.85 GPa.

Two programs have been written in C++ to greatly automate the process of computer simulation visualization inmost cases. These programs, rasterize.C and tracker.C, can be used to generate numerous images in order to create a video or still ties. In order to limit the amount of time and work involved in visualizing simulations, both of these programs have their own specific output formats. The first output format, from rasterize.C, is best suited for those who need only to visualize the actions of a single element, or elements that work on roughly the same time scale. The second format, from tracker.C, is best suited for simulations which involve multiple elements that work on different time scales and thus must be represented in a manner other than straight forward visualization.

Designing products for easy assembly and disassembly during their entire life cycles for purposes including product assembly, product upgrade, product servicing and repair, and product disposal is a process that involves many disciplines. In addition, finding the best solution often involves considering the design as a whole and by considering its intended life cycle. Different goals and manufacturing plan selection criteria, as compared to initial assembly, require re-visiting significant fundamental assumptions and methods that underlie current assembly planning techniques. Previous work in this area has been limited to either academic studies of issues in assembly planning or to applied studies of life cycle assembly processes that give no attention to automatic planning. It is believed that merging these two areas will result in a much greater ability to design for, optimize, and analyze the cycle assembly processes. The study of assembly planning is at the very heart of manufacturing research facilities and academic engineering institutions; and, in recent years a number of significant advances in the field of assembly planning have been made. These advances have ranged from the development of automated assembly planning systems, such as Sandia's Automated Assembly Analysis System Archimedes 3.0{copyright}, to the startling revolution in microprocessors and computer-controlled production tools such as computer-aided design (CAD), computer-aided manufacturing (CAM), flexible manufacturing systems (EMS), and computer-integrated manufacturing (CIM). These results have kindled considerable interest in the study of algorithms for life cycle related assembly processes and have blossomed into a field of intense interest. The intent of this manuscript is to bring together the fundamental results in this area, so that the unifying principles and underlying concepts of algorithm design may more easily be implemented in practice.

Automatic assembly sequencing and visualization tools are valuable in determining the best assembly sequences, but without Human Factors and Figure Models (HFFMs) it is difficult to evaluate or visualize human interaction. In industry, accelerating technological advances and shorter market windows have forced companies to turn to an agile manufacturing paradigm. This trend has promoted computerized automation of product design and manufacturing processes, such as automated assembly planning. However, all automated assembly planning software tools assume that the individual components fly into their assembled configuration and generate what appear to be a perfectly valid operations, but in reality the operations cannot physically be carried out by a human. Similarly, human figure modeling algorithms may indicate that assembly operations are not feasible and consequently force design modifications; however, if they had the capability to quickly generate alternative assembly sequences, they might have identified a feasible solution. To solve this problem HFFMs must be integrated with automated assembly planning to allow engineers to verify that assembly operations are possible and to see ways to make the designs even better. Factories will very likely put humans and robots together in cooperative environments to meet the demands for customized products, for purposes including robotic and automated assembly. For robots to work harmoniously within an integrated environment with humans the robots must have cooperative operational skills. For example, in a human only environment, humans may tolerate collisions with one another if they did not cause much pain. This level of tolerance may or may not apply to robot-human environments. Humans expect that robots will be able to operate and navigate in their environments without collisions or interference. The ability to accomplish this is linked to the sensing capabilities available. Current work in the field of cooperative automation has shown the effectiveness of humans and machines directly interacting to perform tasks. To continue to advance this area of robotics, effective means need to be developed to allow natural ways for people to communicate and cooperate with robots just as they do with one another.

Experiments have been performed using a coaxial end-effector to combine a focused laser beam and a plasma arc. The device employs a hollow tungsten electrode, a focusing lens, and conventional plasma arc torch nozzles to co-locate the focused beam and arc on the workpiece. Plasma arc nozzles were selected to protect the electrode from laser generated metal vapor. The project goal is to develop an improved fusion welding process that exhibits both absorption robustness and deep penetration for small scale (<1.5 mm thickness) applications. On aluminum alloys 6061 and 6111, the hybrid process has been shown to eliminate hot cracking in the fusion zone. Fusion zone dimensions for both stainless steel and aluminum were found to be wider than characteristic laser welds, and deeper than characteristic plasma arc welds.

Due to extreme surface to volume ratios, adhesion and friction are critical properties for reliability of Microelectromechanical Systems (MEMS), but are not well understood. In this LDRD the authors established test structures, metrology and numerical modeling to conduct studies on adhesion and friction in MEMS. They then concentrated on measuring the effect of environment on MEMS adhesion. Polycrystalline silicon (polysilicon) is the primary material of interest in MEMS because of its integrated circuit process compatibility, low stress, high strength and conformal deposition nature. A plethora of useful micromachined device concepts have been demonstrated using Sandia National Laboratories' sophisticated in-house capabilities. One drawback to polysilicon is that in air the surface oxidizes, is high energy and is hydrophilic (i.e., it wets easily). This can lead to catastrophic failure because surface forces can cause MEMS parts that are brought into contact to adhere rather than perform their intended function. A fundamental concern is how environmental constituents such as water will affect adhesion energies in MEMS. The authors first demonstrated an accurate method to measure adhesion as reported in Chapter 1. In Chapter 2 through 5, they then studied the effect of water on adhesion depending on the surface condition (hydrophilic or hydrophobic). As described in Chapter 2, they find that adhesion energy of hydrophilic MEMS surfaces is high and increases exponentially with relative humidity (RH). Surface roughness is the controlling mechanism for this relationship. Adhesion can be reduced by several orders of magnitude by silane coupling agents applied via solution processing. They decrease the surface energy and render the surface hydrophobic (i.e. does not wet easily). However, only a molecular monolayer coats the surface. In Chapters 3-5 the authors map out the extent to which the monolayer reduces adhesion versus RH. They find that adhesion is independent of RH up to a threshold value, depending on the coating chemistry. The mechanism for the adhesion increase beyond this threshold value is that the coupling agent reconfigures from a surface to a bulk phase (Chapter 3). To investigate the details of how the adhesion increase occurs, the authors developed the mechanics for adhesion hysteresis measurements. These revealed that near-crack tip compression is the underlying cause of the adhesion increase (Chapter 4). A vacuum deposition chamber for silane coupling agent deposition was constructed. Results indicate that vapor deposited coatings are less susceptible to degradation at high RH (Chapter 5). To address issues relating to surfaces in relative motion, a new test structure to measure friction was developed. In contrast to other surface micromachined friction test structures, uniform apparent pressure is applied in the frictional contact zone (Chapter 6). The test structure will enable friction studies over a large pressure and dynamic range. In this LDRD project, the authors established an infrastructure for MEMS adhesion and friction metrology. They then characterized in detail the performance of hydrophilic and hydrophobic films under humid conditions, and determined mechanisms which limit this performance. These studies contribute to a fundamental understanding for MEMS reliability design rules. They also provide valuable data for MEMS packaging requirements.

Conventional methods of gathering forensic evidence at crime scenes are encumbered by difficulties that limit local law enforcement efforts to apprehend offenders and bring them to justice. Working with a local law-enforcement agency, Sandia National Laboratories has developed a prototype multispectral imaging system that can speed up the investigative search task and provide additional and more accurate evidence. The system, called the Criminalistics Light-imaging Unit (CLU), has demonstrated the capabilities of locating fluorescing evidence at crime scenes under normal lighting conditions and of imaging other types of evidence, such as untreated fingerprints, by direct white-light reflectance. CLU employs state of the art technology that provides for viewing and recording of the entire search process on videotape. This report describes the work performed by Sandia to design, build, evaluate, and commercialize CLU.

Z pinches, the oldest fusion concept, have recently been revisited in light of significant advances in the fields of plasma physics and pulsed power engineering. The possibility exists for z-pinch fusion to play a role in commercial energy applications. We report on work to develop z-pinch fusion concepts, the result of an extensive literature search, and the output for a congressionally-mandated workshop on fusion energy held in Snowmass, Co July 11-23,1999.

This paper compares the cost and effectiveness of several potential options that may be used to monitor silo-based ballistic missiles. Silo door monitoring can be used to verify that warheads removed to deactivate or download silo-based ballistic missiles have not been replaced. A precedent for monitoring warhead replacement using reentry vehicle on site inspections (RV-OSIs) and using satellites has been established by START-I and START-II. However, other monitoring options have the potential to be less expensive and more effective. Three options are the most promising if high verification confidence is desired: random monitoring using door sensors; random monitoring using manned or unmanned aircraft; and continuous remote monitoring using unattended door sensors.

The detailed understanding of the formation and evolution of plasma from rapidly heated metallic wires is a long-standing challenge in the field of plasma physics and in exploding wire engineering. This physical process is made even more complicated if the wire material is composed of a number of individual layers. The authors have successfully developed both optical and x-ray backlighting diagnostics. In particular, the x-ray backlighting technique has demonstrated the capability for quantitative determination of the plasma density over a wide range of densities. This diagnostic capability shows that the process of plasma formation is composed of two separate phases: first, current is passed through a cold wire and the wire is heated ohmically, and, second, the heated wire evolves gases that break down and forms a low-density plasma surrounding the wire.

Production of the molybdenum-99 isotope at the Annular Core Research Reactor requires highly enriched, uranium oxide loaded targets to be irradiated for several days in the high neutron-flux region of the core. This report presents the safety analysis for the irradiation of up to seven Cintichem-type targets in the central region of the core and compares the results to the Annular Core Research Reactor Safety Analysis Report. A 19 target grid configuration is presented that allows one to seven targets to be irradiated, with the remainder of the grid locations filled with aluminum ''void'' targets. Analyses of reactor, neutronic, thermal hydraulics, and heat transfer calculations are presented. Steady-state operation and accident scenarios are analyzed with the conclusion that the reactor can be operated safely with seven targets in the grid, and no additional risk to the public.

The bio-terrorism threat has become the ''poor man's'' nuclear weapon. The ease of manufacture and dissemination has allowed an organization with only rudimentary skills and equipment to pose a significant threat with high consequences. This report will analyze some of the most likely agents that would be used, the ease of manufacture, the ease of dissemination and what characteristics of the public health response that are particularly important to the successful characterization of a high consequence event to prevent excessive causalities.

Two new failure analysis techniques have been developed for backside and front side localization of open and shorted interconnections on ICs. These scanning optical microscopy techniques take advantage of the interactions between IC defects and localized heating using a focused infrared laser ({lambda} = 1,340 nm). Images are produced by monitoring the voltage changes across a constant current supply used to power the IC as the laser beam is scanned across the sample. The methods utilize the Seebeck Effect to localize open interconnections and Thermally-Induced Voltage Alteration (TIVA) to detect shorts. Initial investigations demonstrated the feasibility of TIVA and Seebeck Effect Imaging (SEI). Subsequent improvements have greatly increased the sensitivity of the TIVA/SEI system, reducing the acquisition times by more than 20X and localizing previously unobserved defects. The interaction physics describing the signal generation process and several examples demonstrating the localization of opens and shorts are described. Operational guidelines and limitations are also discussed. The system improvements, non-linear response of IC defects to heating, modeling of laser heating and examples using the improved system for failure analysis are presented.

This report focuses on the relationship between the fundamental interactions acting across an interface and macroscopic engineering observable such as fracture toughness or fracture stress. The work encompasses experiment, theory, and simulation. The model experimental system is epoxy on polished silicon. The interfacial interactions between the substrate and the adhesive are varied continuously using self-assembling monolayer. Fracture is studied in two specimen geometries: a napkin-ring torsion geometry and a double cantilevered beam specimen. Analysis and modeling involves molecular dynamics simulations and continuum mechanics calculations. Further insight is gained from analysis of measurements in the literature of direct force measurements for various fundamental interactions. In the napkin-ring test, the data indicate a nonlinear relationship between interface strength and fracture stress. In particular, there is an abrupt transition in fracture stress which corresponds to an adhesive-to-cohesive transition. Such nonlinearity is not present in the MD simulations on the tens-of-nanometer scale, which suggests that the nonlinearity comes from bulk material deformation occurring on much larger length scales. We postulate that the transition occurs when the interface strength becomes comparable to the yield stress of the material. This postulate is supported by variation observed in the fracture stress curve with test temperature. Detailed modeling of the stress within the sample has not yet been attempted. In the DCB test, the relationship between interface strength and fracture toughness is also nonlinear, but the fracture mechanisms are quite different. The fracture does not transition from adhesive to cohesive, but remains adhesive over the entire range of interface strength. This specimen is modeled quantitatively by combining (i) continuum calculations relating fracture toughness to the stress at 90 {angstrom} from the crack tip, and (ii) a relationship from molecular simulations between fracture stress on a {approx} 90 {angstrom} scale and the fraction of surface sites which chemically bond. The resulting relationship between G{sub c} and fraction of bonding sites is then compared to the experimental data. This first order model captures the nonlinearity in the experimentally-determined relationship. A much more extensive comparison is needed (calculations extending to higher G{sub c} values, experimental data extending to lower G{sub c} values) to guide further model development.

Three reactive materials were evaluated at laboratory scale to identify the optimum treatment reagent for use in a Permeable Reactive Barrier Treatment System at Rocky Flats Environmental Technology Site (RFETS). The contaminants of concern (COCS) are uranium, TCE, PCE, carbon tetrachloride, americium, and vinyl chloride. The three reactive media evaluated included high carbon steel iron filings, an iron-silica alloy in the form of a foam aggregate, and a peculiar humic acid based sorbent (Humasorb from Arctech) mixed with sand. Each material was tested in the laboratory at column scale using simulated site water. All three materials showed promise for the 903 Mound Site however, the iron filings were determined to be the least expensive media. In order to validate the laboratory results, the iron filings were further tested at a pilot scale (field columns) using actual site water. Pilot test results were similar to laboratory results; consequently, the iron filings were chosen for the fill-scale demonstration of the reactive barrier technology. Additional design parameters including saturated hydraulic conductivity, treatment residence time, and head loss across the media were also determined and provided to the design team in support of the final design. The final design was completed by the Corps of Engineers in 1997 and the system was constructed in the summer of 1998. The treatment system began fill operation in December, 1998 and despite a few problems has been operational since. Results to date are consistent with the lab and pilot scale findings, i.e., complete removal of the contaminants of concern (COCs) prior to discharge to meet RFETS cleanup requirements. Furthermore, it is fair to say at this point in time that laboratory developed design parameters for the reactive barrier technology are sufficient for fuel scale design; however,the treatment system longevity and the long-term fate of the contaminants are questions that remain unanswered. This project along with others such as the Durango, CO and Monticello, UT reactive barriers will provide the data to determine the long-term effectiveness and return on investment (ROI) for this technology for comparison to the baseline pump and treat.

The burgeoning new technology of Micro-Electro-Mechanical Systems (MEMS) shows great promise in the weapons arena. We can now conceive of micro-gyros, micro-surety systems, and micro-navigators that are extremely small and inexpensive. Do we want to use this new technology in critical applications such as nuclear weapons? This question drove us to understand the reliability and failure mechanisms of silicon surface-micromachined MEMS. Development of a testing infrastructure was a crucial step to perform reliability experiments on MEMS devices and will be reported here. In addition, reliability test structures have been designed and characterized. Many experiments were performed to investigate failure modes and specifically those in different environments (humidity, temperature, shock, vibration, and storage). A predictive reliability model for wear of rubbing surfaces in microengines was developed. The root causes of failure for operating and non-operating MEMS are discussed. The major failure mechanism for operating MEMS was wear of the polysilicon rubbing surfaces. Reliability design rules for future MEMS devices are established.

The authors have developed diode lasers for short pulse duration and high peak pulse power in the 0.01--100.0 m pulsewidth regime. A primary goal of the program was producing up to 10 W while maintaining good far-field beam quality and ease of manufacturability for low cost. High peak power, 17 W, picosecond pulses have been achieved by gain switching of flared geometry waveguide lasers and amplifiers. Such high powers area world record for this type of diode laser. The light emission pattern from diode lasers is of critical importance for sensing systems such as range finding and chemical detection. They have developed a new integrated optical beam transformer producing rib-waveguide diode lasers with a symmetric, low divergence, output beam and increased upper power limits for irreversible facet damage.

A variety of organic and hybrid organic-inorganic polymer systems were prepared and evaluated for their bulk response to optical, thermal and chemical environmental changes. These included modeling studies of polyene-bridged metal porphyrin systems, metal-mediated oligomerization of phosphaalkynes as heteroatomic analogues to polyacetylene monomers, investigations of chemically amplified degradation of acid- and base-sensitive polymers and thermally responsive thermoplastic thermosets based on Diels-Alder cycloaddition chemistry. The latter class of materials was utilized to initiate work to develop a new technique for rapidly building a library of systems with varying depolymerization temperatures.

The LDRD entitled ``Role of Defects in III-Nitride Based Devices'' is aimed to place Sandia National Laboratory at the forefront of the field of GaN materials and devices by establishing a scientific foundation in areas such as material growth, defect characterization/modeling, and processing (metalization and etching) chemistry. In this SAND report the authors summarize their studies such as (1) the MOCVD growth and doping of GaN and AlGaN, (2) the characterization and modeling of hydrogen in GaN, including its bonding, diffusion, and activation behaviors, (3) the calculation of energetic of various defects including planar stacking faults, threading dislocations, and point defects in GaN, and (4) dry etching (plasma etching) of GaN (n- and p-types) and AlGaN. The result of the first AlGaN/GaN heterojunction bipolar transistor is also presented.

QUICKSILVER is a 3-d electromagnetic particle-in-cell simulation code developed and used at Sandia to model relativistic charged particle transport. It models the time-response of electromagnetic fields and low-density-plasmas in a self-consistent manner: the fields push the plasma particles and the plasma current modifies the fields. Through an LDRD project a new parallel version of QUICKSILVER was created to enable large-scale plasma simulations to be run on massively-parallel distributed-memory supercomputers with thousands of processors, such as the Intel Tflops and DEC CPlant machines at Sandia. The new parallel code implements nearly all the features of the original serial QUICKSILVER and can be run on any platform which supports the message-passing interface (MPI) standard as well as on single-processor workstations. This report describes basic strategies useful for parallelizing and load-balancing particle-in-cell codes, outlines the parallel algorithms used in this implementation, and provides a summary of the modifications made to QUICKSILVER. It also highlights a series of benchmark simulations which have been run with the new code that illustrate its performance and parallel efficiency. These calculations have up to a billion grid cells and particles and were run on thousands of processors. This report also serves as a user manual for people wishing to run parallel QUICKSILVER.

A phenomenological model was developed for multicomponent transport of charged species with simultaneous electrochemical reactions in concentrated solutions, and was applied to model processes in a thermal battery cell. A new general framework was formulated and implemented in GOMA (a multidimensional, multiphysics, finite-element computer code developed and being enhanced at Sandia) for modeling multidimensional, multicomponent transport of neutral and charged species in concentrated solutions. The new framework utilizes the Stefan-Maxwell equations that describe multicomponent diffusion of interacting species using composition-insensitive binary diffusion coefficients. The new GOMA capability for modeling multicomponent transport of neutral species was verified and validated using the model problem of ternary gaseous diffusion in a Stefan tube. The new GOMA-based thermal battery computer model was verified using an idealized battery cell in which concentration gradients are absent; the full model was verified by comparing with that of Bernardi and Newman (1987) and validated using limited thermal battery discharge-performance data from the open literature (Dunning 1981) and from Sandia (Guidotti 1996). Moreover, a new Liquid Chemkin Software Package was developed, which allows the user to handle manly aspects of liquid-phase kinetics, thermodynamics, and transport (particularly in terms of computing properties). Lastly, a Lattice-Boltzmann-based capability was developed for modeling pore- or micro-scale phenomena involving convection, diffusion, and simplified chemistry; this capability was demonstrated by modeling phenomena in the cathode region of a thermal battery cell.

This project represented a coordinated LLNL-SNL collaboration to investigate the feasibility of developing radiation-hardened magnetic non-volatile memories using giant magnetoresistance (GMR) materials. The intent of this limited-duration study was to investigate whether giant magnetoresistance (GMR) materials similar to those used for magnetic tunnel junctions (MTJs) were process compatible with functioning CMOS circuits. Sandia's work on this project demonstrated that deposition of GMR materials did not affect the operation nor the radiation hardness of Sandia's rad-hard CMOS technology, nor did the integration of GMR materials and exposure to ionizing radiation affect the magnetic properties of the GMR films. Thus, following deposition of GMR films on rad-hard integrated circuits, both the circuits and the films survived ionizing radiation levels consistent with DOE mission requirements. Furthermore, Sandia developed techniques to pattern deposited GMR films without degrading the completed integrated circuits upon which they were deposited. The present feasibility study demonstrated all the necessary processing elements to allow fabrication of the non-volatile memory elements onto an existing CMOS chip, and even allow the use of embedded (on-chip) non-volatile memories for system-on-a-chip applications, even in demanding radiation environments. However, funding agencies DTRA, AIM, and DARPA did not have any funds available to support the required follow-on technology development projects that would have been required to develop functioning prototype circuits, nor were such funds available from LDRD nor from other DOE program funds.

Nuclear power is an important and, the authors believe, essential component of a secure nuclear future. Although nuclear fuel cycles create materials that have some potential for use in nuclear weapons, with appropriate fuel cycles, nuclear power could reduce rather than increase real proliferation risk worldwide. Future fuel cycles could be designed to avoid plutonium production, generate minimal amounts of plutonium in proliferation-resistant amounts or configurations, and/or transparently and efficiently consume plutonium already created. Furthermore, a strong and viable US nuclear infrastructure, of which nuclear power is a large element, is essential if the US is to maintain a leadership or even participatory role in defining the global nuclear infrastructure and controlling the proliferation of nuclear weapons. By focusing on new fuel cycles and new reactor technologies, it is possible to advantageously burn and reduce nuclear materials that could be used for nuclear weapons rather than increase and/or dispose of these materials. Thus, the authors suggest that planners for a secure nuclear future use technology to design an ideal future. In this future, nuclear power creates large amounts of virtually atmospherically clean energy while significantly lowering the threat of proliferation through the thoughtful use, physical security, and agreed-upon transparency of nuclear materials. The authors must develop options for policy makers that bring them as close as practical to this ideal. Just as Atoms for Peace became the ideal for the first nuclear century, they see a potential nuclear future that contributes significantly to power for peace and prosperity.

A measurement system's components: cabling, delay line, waveform recorder, etc., degrade acquired signals and their respective bandlimited frequency responses. Compensation software corrects for this frequency-dependent spectral degradation by deconvolving the transfer function of the entire measurement system out of the measured signal spectra. This report describes methods to transfer the characteristics of a wide bandwidth repetitive sampling oscilloscope to a single-shot transient digitizer, characterize the measurement system, develop a cascaded transition-band filter, and compensate data acquired with the filtered, characterized measurement system. These procedures are easily implemented, execute quickly, and successfully compensate waveforms possessing endpoint discontinuities. Waveforms possessing endpoint discontinuities are made to appear duration-limited and continuous. The spectra for these modified waveforms are correct, including at dc. The deconvolution process introduces unavoidable noise. Filtering is applied to reduce the deconvolution noise while minimally affecting compensated waveform risetime and amplitude. Resultant compensated data retains its initial dc baseline offset with improved waveform fidelity and low noise of deconvolution.

Thermal oxide and PETEOS oxide surfaces, polished on an IPEC 472 with different combinations of polish pad, slurry, and polishing conditions, were studied with ex situ atomic force microscopy. The post polish surfaces were analyzed qualitatively by visual inspection and quantitatively by spectral and scaling analyses. Spectral and scaling analyses gave consistent interpretations of morphology evolution. Polishing with either a fixed abrasive pad or alumina-based slurry occurred via a mechanism for which asperities are removed and recesses are filled. A sputtering-type mechanism may contribute to material removal when polishing with silica- or ceria-based slurries.

Conventional electroactive stack components in thermal batteries are constructed from pressed-powder parts. These include the anode, separator, and cathode pellets (discs). Pressing parts that are less than 0.010 inch thick is difficult. The use of plasma spray to deposit thin CoS{sub 2} cathode films onto a stainless steel substrate was examined as an alternative to pressed-powder cathodes. The plasma-sprayed electrodes were tested in single cells under isothermal conditions and constant-current discharge over a temperature range of 400 C to 550 C using standard LiSi anodes and separators based on the LiCl-KCl eutectic. Similar tests were conducted with cells built with conventional pressed-powder cathodes, which were tested under the same conditions for comparative purposes. This paper presents the results of those tests.

A Total System Performance Assessment (TSPA) of Yucca Mountain consists of integrated sub-models and analyses of natural and engineered systems. Examples of subsystem models include unsaturated-zone flow and transport, seepage into drifts, coupled thermal hydrologic processes, transport through the engineered barrier system, and saturated-zone flow and transport. The TSPA evaluates the interaction of important processes among these subsystems, and it determines the impact of these processes on the overall performance measures (e.g., dose rate to humans). This paper summarizes the evaluation, abstraction, and combination of these subsystem models in a TSPA calculation, and it provides background on the individual TSPA subsystem components that are most directly impacted by geotechnical issues. The potential impact that geologic features, events, and processes have on the overall performance is presented, and an evaluation of the sensitivity of TSPA calculations to these issues is also provided.

Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

A substantial decrease in hydrostatic ferroelectric (FE) to antiferroelectric (AFE) transformation pressure was measured for Pb(Zr{sub 0.949}Ti{sub 0.051}){sub 0.989}Nb{sub 0.0182}O{sub 3} ceramics with decreasing grain size. The 150 MPa decrease in hydrostatic FE to AFE transformation pressure over the grain size range of 8.5 {micro}m to 0.7{micro}m was shown to be consistent with enhanced internal stress with decreasing grain size. Further, the Curie Point decreased and the dielectric constant measured at 25 C increased with decreasing grain size. All three properties: dielectric constant magnitude, Curie point shift and FE to AFE phase transformation pressure were shown to be semi-quantitatively consistent with internal stress differences on the order of 100 MPa. Calculations of Curie point shifts from the Clausius-Clapeyron equation, using internal stress levels derived from the hydrostatic depoling characteristics, were consistent with measured values.

The longevity of high gain GaAs photoconductive semiconductor switches (PCSS) has been extended to over 100 million pulses. This was achieved by improving the ohmic contacts through the incorporation of a doped layer that is very effective in the suppression of filament formation, alleviating current crowding. Damage-free operation is now possible with virtually infinite expected lifetime at much higher current levels than before. The inherent damage-free current capacity of the bulk GaAs itself depends on the thickness of the doped layers and is at least 100A for a dopant diffusion depth of 4pm. The contact metal has a different damage mechanism and the threshold for damage ({approx}40A) is not further improved beyond a dopant diffusion depth of about 2{micro}m. In a diffusion-doped contact switch, the switching performance is not degraded when contact metal erosion occurs, unlike a switch with conventional contacts. This paper will compare thermal diffusion and epitaxial growth as approaches to doping the contacts. These techniques will be contrasted in terms of the fabrication issues and device characteristics.

Microstructural evolution due to aging of solder alloys determines their long-term reliability as electrical, mechanical and thermal interconnects in electronics packages. The ability to accurately determine the reliability of existing electronic components as well as to predict the performance of proposed designs depends upon the development of reliable material models. A kinetic Monte Carlo simulation was used to simulate microstructural evolution in solder-class materials. The grain growth model simulated many of the microstructural features observed experimentally in 63Sn-37Pb, a popular near-eutectic solder alloy. The model was validated by comparing simulation results to new experimental data on coarsening of Sn-Pb solder. The computational and experimental grain growth exponent for two-phase solder was found to be much lower than that for normal, single phase grain growth. The grain size distributions of solders obtained from simulations were narrower than that of normal grain growth. It was found that the phase composition of solder is important in determining grain growth behavior.

The stress-relief cracking susceptibility of single-pass welds in a new ferritic steel, HCM2S, has been evaluated and compared to 2.25Cr-1Mo steel using Gleeble techniques. Simulated coarse-grained heat-affected zones (CGHAZ) were produced under a range of energy inputs and tested at various post-weld heat treatment (PWHT) temperatures. Both alloys were tested at a stress of 325 MPa. The 2.25 Cr-1Mo steel was also tested at 270 MPa to normalize for the difference in yield strength between the two materials. Light optical and scanning electron microscopy were used to characterize the CGHAZ microstructure. The ''as-welded'' CGHAZ of each alloy consisted of lath martensite or bainite and had approximately equal prior austenite grain sizes. The as-welded hardness of the 2.25Cr-1Mo steel CGHAZ was significantly higher than that of the HCM2S alloy. Over the range studied energy input had no effect on the as-welded microstructure or hardness of either alloy. The energy input also had no effect on the stress-relief cracking susceptibility of either material. Both alloys failed intergranularly along prior austenite grain boundaries under all test conditions. The 2.25Cr-1Mo steel samples experienced significant macroductility and some microductility when tested at 325 MPa. The ductility decreased significantly when tested at 270 MPa but was still higher that than of HCM2S at each test condition. The time to failure decreased with increasing PWHT Temperature for each material. There was no significant difference in the times to failure between the two materials. Varying energy input and stress had no effect on the time-to failure. The ductility, as measured by reduction in are% increased with increasing PWHT temperature for 2.25 Cr-1Mo steel tested at both stresses. However, PWHT temperature had no effect on the ductility of HCM2S. The hardness of the CGHAZ for 2.25Cr-1Mo steel decreased significantly after PWHT, but remained constant for HCM2S. The differences in stress-relief cracking response are discussed in terms of the differences in composition and expected carbide precipitation sequence for each alloy during PWHT.

A new two-dimensional photonic crystal (2D PC) slab structure was created with a full three-dimensional light confinement. Guided modes with broad bandwidth and high transmission within the band gap are also observed. As an optical analog to electronic crystals, PC promises a revolution in the photonic world similar to the electronic revolution created by the electronic band gap engineering in semiconductor. 2D PC has an advantage of being easier to fabricate at optical wavelength ({lambda}) comparing with 3D PC. However, the light leakage in the vertical direction has been the main problem for using 2D PC in opto-electronic application. In this study, the authors solve this problem by combining traditional 2D PC with strong vertical index guiding between the waveguide layer (GaAs) and the cladding layer (Al{sub x}O{sub y}). A set of triangular lattice holes 2D PC's were fabricated with lattice constant a=460nm, hole diameter (d=0.6a) and waveguide layer thickness (t = 0.5a). Those parameters were chosen to maximize the TE photonic band gap (PBG) around {lambda} = 1.55{micro}m. The depth of etched holes is {approximately}0.6{micro}m and the 2{micro}m thick Al{sub x}O{sub y} cladding layer is obtained by thermal oxidation of Al{sub 0.9}Ga{sub 0.1}As. PC waveguides were also created by introducing line defects along {Gamma}K direction. The authors perform transmission measurement by coupling light to PC with 3{micro}m wide waveguides which extends {approximately}0.6mm on both sides of PC. An aspheric lens with NA = 0.4 is used to focus the collimated light from tunable diode laser into the input waveguide. Another identical lens is used to collect the transmitted light and focus to an infrared (IR) camera and a calibrated photo-detector with a beamsplitter. The Gaussian waveguide mode indicates that the signal detected by the photodetector comes only from the light interacting with PC and propagating along the waveguide. The absolute transmittance is obtained by normalizing the transmission with a reference measured with a nominally identical waveguide without PC.

Solute redistribution and microstructural evolution have been modeled for gas tungsten arc fusion welds in experimental Ni base superalloys. The multi-component alloys were modeled as a pseudo-ternary {gamma}-Nb-C system. The variation in fraction liquid and liquid composition during the primary L {r{underscore}arrow} {gamma} and eutectic type L {r{underscore}arrow} ({gamma} + NbC) stages of solidification were calculated for conditions of negligible Nb diffusion and infinitely rapid C diffusion in the solid phase. Input parameters were estimated by using the Thermo-Calc NiFe Alloy data base and compared to experimentally determined solidification parameters. The solidification model results provide useful information for qualitatively interpreting the influence of alloy composition on weld microstructure. The quantitative comparisons indicate that, for the alloy system evaluated, the thermodynamic database provides sufficiently accurate values for the distribution coefficients of Nb and C. The calculated position of the {gamma}-NbC two-fold saturation line produces inaccurate results when used as inputs for the model, indicating further refinement to the database is needed for quantitative estimates.

Sandia National Laboratories (SNL) designs mechanical systems with components that must survive high frequency shock environments including pyrotechnic shock. These environments have not been simulated very well in the past at the payload system level because of weight limitations of traditional pyroshock mechanical simulations using resonant beams and plates. A new concept utilizing tuned resonators attached to the payload system and driven with the impact of an airgun projectile allow these simulations to be performed in the laboratory with high precision and repeatability without the use of explosives. A tuned resonator has been designed and constructed for a particular payload system. Comparison of laboratory responses with measurements made at the component locations during actual pyrotechnic events show excellent agreement for a bandwidth of DC to 4 kHz. The bases of comparison are shock spectra. This simple concept applies the mechanical pyroshock simulation simultaneously to all components with the correct boundary conditions in the payload system and is a considerable improvement over previous experimental techniques and simulations.

Recent improvements in z-pinch wire array load design at Sandia National Laboratories have led to a substantial increase in pinch performance as measured by radiated powers of up to 280 TW in 4 ns and 1.8 MJ of total radiated energy. Next generation, higher current machines will allow for larger mass arrays and comparable or higher velocity implosions to be reached, possibly extending these result.dis the current is pushed above 20 MA, conventional machine design based on a 100 ns implosion time results in higher voltages, hence higher cost and power flow risk. Another approach, which shifts the risk to the load configuration, is to increase the implosion time to minimize the voltage. This approach is being investigated in a series of experimental campaigns on the Saturn and Z machines. In this paper, both experimental and two dimensional computational modeling of the fist long implosion Z experiments will be presented. The experimental data shows broader pulses, lower powers, and larger pinch diameters compared to the corresponding short pulse data. By employing a nested array configuration, the pinch diameter was reduced by 50% with a corresponding increase in power of > 30%. Numerical simulations suggest load velocity is the dominating mechanism behind these results.

Microstructure-level residual stresses arise in polycrystalline ceramics during processing as a result of thermal expansion anisotropy and crystallographic disorientation across the grain boundaries. Depending upon the grain size, the magnitude of these stresses can be sufficiently high to cause spontaneous microcracking during the processing of these materials. They are also likely to affect where cracks initiate and propagate under macroscopic loading. The magnitudes of residual stresses in untextured and textured alumina samples were predicted using object oriented finite (OOF) element analysis and experimentally determined grain orientations. The crystallographic orientations were obtained by electron-backscattered diffraction (EBSD). The residual stresses were lower and the stress distributions were narrower in the textured samples compared to those in the untextured samples. Crack initiation and propagation were also simulated using the Griffith fracture criterion. The grain boundary to surface energy ratios required for computations were estimated using AFM groove measurements.

Selectively oxidized vertical cavity surface emitting lasers (VCSELS) have been studied by spectrally resolved near field scanning optical microscopy (NSOM). We have obtained spatially and spectrally resolved images of both subthreshold emission and lasing emission from a selectively oxidized VCSEL operating at a wavelength of 850 nm. Below threshold, highly local high gain regions, emitting local intensity maxima within the active area, were observed; these were found to serve as lasing centers just above threshold. Above threshold, the near field spatial modal distributions of low order transverse modes were identified by spectrally analyzing the emission; these were found to be complex and significantly different from those measured in the far field.

Finite difference methods for solving the wave equation more accurately capture the physics of waves propagating through the earth than asymptotic solution methods. Unfortunately. finite difference simulations for 3D elastic wave propagation are expensive. We model waves in a 3D isotropic elastic earth. The wave equation solution consists of three velocity components and six stresses. The partial derivatives are discretized using 2nd-order in time and 4th-order in space staggered finite difference operators. Staggered schemes allow one to obtain additional accuracy (via centered finite differences) without requiring additional storage. The serial code is most unique in its ability to model a number of different types of seismic sources. The parallel implementation uses the MP1 library, thus allowing for portability between platforms. Spatial parallelism provides a highly efficient strategy for parallelizing finite difference simulations. In this implementation, one can decompose the global problem domain into one-, two-, and three-dimensional processor decompositions with 3D decompositions generally producing the best parallel speed up. Because i/o is handled largely outside of the time-step loop (the most expensive part of the simulation) we have opted for straight-forward broadcast and reduce operations to handle i/o. The majority of the communication in the code consists of passing subdomain face information to neighboring processors for use as ''ghost cells''. When this communication is balanced against computation by allocating subdomains of reasonable size, we observe excellent scaled speed up. Allocating subdomains of size 25 x 25 x 25 on each node, we achieve efficiencies of 94% on 128 processors. Numerical examples for both a layered earth model and a homogeneous medium with a high-velocity blocky inclusion illustrate the accuracy of the parallel code.

Evaporation is a classical physics problem which, because of its significant importance for many engineering applications, has drawn considerable attention by previous researchers. Classical theoretical models [Ta. I. Frenkel, Kinetic Theory of Liquids, Clarendon Press, Oxford, 1946] represent evaporation in a simplistic way as the escape of atoms with highest velocities from a potential well with the depth determined by the atomic binding energy. The processes taking place in the gas phase above the rapidly evaporating surface have also been studied in great detail [S.I.Anisimov and V. A. Khokhlov, Instabilities in Lasser-Matter Interaction, CRC Press, Boca Raton, 1995]. The description of evaporation utilizing these models is known to adequately characterize drilling with high beam intensity, e.g., >10{sup 7} W/cm{sup 2}. However, the interaction regimes when beam intensity is relatively low, such as during welding or cutting, lack both theoretical and experimental consideration of the evaporation. It was shown recently that if the evaporation is treated in accordance with Anisimov et.al.'s approach, then predicted evaporation recoil should be a substantial factor influencing melt flow and related heat transfer during laser beam welding and cutting. To verify the applicability of this model for low beam intensity interaction, the authors compared the results of measurements and calculations of recoil pressure generated during laser beam irradiation of a target. The target material used was water ice at {minus}10 C. The displacement of a target supported in a nearly frictionless air bearing under irradiation by a defocused laser beam from a 14 kW CO{sub 2} laser was recorded and Newton's laws of motion used to derive the recoil pressure.

Silicon (Si) has a strength to density ratio of 3.0({sigma}{sub y}/{delta}=(6.8GPa/2.3g/cc)), an order-of-magnitude higher than titanium, aluminum, or stainless steel. Silicon also demonstrates favorable thermal, optical, and electrical properties making it ideal for use as a structural foundation for autonomous, mesoscopic systems such as nanosatellites. Using Si substrates, a structure that can simultaneously act as a thermal management system, a radiation shield, an optical material, a package, and a semiconductor substrate can be realized.

Abstract not provided.

To date most validation techniques are highly biased towards calculations involving symbolic representations of problems. These calculations are either formal (in the case of consistency and completeness checks), or informal in the case of code inspections. The authors believe that an essential type of evidence of the correctness of the formalization process must be provided by (i.e., must originate from) human-based calculation. They further believe that human calculation can by significantly amplified by shifting from symbolic representations to graphical representations. This paper describes their preliminary efforts in realizing such a representational shift.

The purpose of this paper is to demonstrate how transformation can be used to derive a high integrity implementation of a train controller from an algorithmic specification. The paper begins with a general discussion of high consequence systems (e.g., software systems) and describes how rewrite-based transformation systems can be used in the development of such systems. The authors then discuss how such transformations can be used to derive a high assurance controller for the Bay Area Rapid Transit (BART) system from an algorithmic specification.

A key step in the construction of high consequence software is its specification in a formal framework. In order to minimize the difficulty and potential for error, a specification should be expressed in a domain language supporting operators and structures that are intrinsic to the class of algorithms one wishes to specify. In this paper the authors describe a language that is suitable for the algorithmic specification of software controllers for a class of reactive systems of which the Bay Area Rapid Transit (BART) system is an instance. The authors then specify an abstract controller for a subset of BART using this language.

The authors have investigated LiNi{sub 0.8}Co{sub 0.2}O{sub 2} (Sumitomo) and LiNi{sub 5/8}Co{sub 1/4}Mn{sub 1/16}Al{sub 1/16}O{sub 2} (Sandia chemical preparation method) cathode powders via in-situ X-ray Diffraction and Cyclic Voltammetry using a coffee-bag type electrochemical cell. Both cathode materials did not show a monoclinic distortion during de-intercalation but sustained the hexagonal structure up to 4.3 V. The doping of Co into the LiNiO{sub 2} structure appears to stabilize this lattice as the hexagonal structure over the full range of charging (up to 4.3 V). The LiNi{sub 5/8}Co{sub 1/4}Mn{sub 1/16}Al{sub 1/16}O{sub 2} cathode material exhibited a 160 mAh/g capacity (to 4.1 V) on its 1{sup st} cycle, while displaying a much smaller volume change (as compared to LiNi{sub 0.8}Co{sub 0.2}O{sub 2}) during de-intercalation. This reduced overall volume change (2.5 vol%) may have important implications for cycle life of this material.

Filamentation, and consequently output beam quality in InGaN quantum-well lasers are found to be strong functions of quantum-well width because of the interplay of quantum-confined Stark effect and many-body interactions. For an In{sub 0.2}Ga{sub 0.8}N/GaN gain medium the antiguiding factor in a thick 4nm quantum well is considerably smaller than that for a narrow 2nm one. As a result, lasers with the thicker quantum well maintain fundamental-mode operation with wider stripe widths and at significantly higher excitation levels.

High resolution measurements of spectrally resolved cathodoluminescence (CL) decay have been made in several commercial and experimental phosphors doped with Eu and Tb at beam energies ranging from 0.8 to 4 keV. CL emission from the lowest two excited states of both rare earth activators was compared to the decay of photoluminescence (PL) after pulsed laser excitation. We find that, at long times after the cessation of electron excitation, the CL decay rates are comparable to those measured in PL, at short times, the decay process is considerably faster and has a noticeable dependence on the energy of the electron beam. These beam energy effects are largest for the higher excited states and for phosphors with larger activator concentrations. Measurements of the experimental phosphors over a range of activator fractions from 0.1 to 0.002 show that the beam energy dependence of the steady-state CL efficiency is larger for higher excited states and weakens as the activator concentration is reduced. The latter effect is strongest for Y{sub 2}SiO{sub 5}:Tb, but also quite evident in Y{sub 2}O{sub 3}:Eu. We suggest that the electron beam dependence of both the decay lifetimes and the steady state CL efficiency may be due to interaction of nearby excited states which occurs as a result of the large energy deposition rate for low energy electrons. This picture-for non-radiative quenching of rare earth emission is an excited state analog of the well-known (ground state-excited state) concentration quenching mechanism.