Publications

The progress in the fabrication of high voltage GaN and AlGaN rectifiers, GaN/AlGaN HBT and GaN MOSFET is reviewed. Improvements in epitaxial layer quality are studied. The advances in fabrication techniques that led to the improvement of device performance are discussed.

Heavy ion beam transport through the containment chamber plays a crucial role in all heavy ion fusion (HIF) scenarios. Here, several parameters are used to characterize the operating space for HIF beams; transport modes are assessed in relation to evolving target/accelerator requirements; results of recent relevant experiments and simulations of HIF transport are summarized; and relevant instabilities are reviewed. All transport options still exist, including (1) vacuum ballistic transport, (2) neutralized ballistic transport, and (3) channel-like transport. Presently, the European HIF program favors vacuum ballistic transport, while the US HIF program favors neutralized ballistic transport with channel-like transport as an alternate approach. Further transport research is needed to clearly guide selection of the most attractive, integrated HIF system. © 2001 Published by Elsevier Science B.V.

We have studied the reversible pressure induced structural transition (primitive cubic to polymeric monoclinic) of Na2CsC60 and the superconductivity in both phases. We have established that the single carbon-carbon bonded polymeric phase of Na2CsC60 is superconducting with an ambient pressure transition temperature about 3 K lower than that for the primitive cubic phase. We believe that an analogous lowering of the transition temperature in the corresponding phase of Na2RbC60 either leads to a very low transition temperature or to a total absence of superconductivity. © 2001 Elsevier Science B.V.

It is shown that the combination of pulse-front slant, k-vector tilt, and crystal birefringence often permits exact matching of both phase and group velocities for three-wave mixing in birefringent crystals. This exact match makes possible more-efficient mixing of short light pulses, and it permits efficient mixing of chirped or broadband light. I analyze this process and present examples. © 2001 Optical Society of America.

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Real-time measurements of stress evolution during the deposition of Volmer-Weber thin films reveal a complex interplay between mechanisms for stress generation and stress relaxation. We observed a generic stress evolution from compressive to tensile, then back to compressive stress as the film thickened, in amorphous and polycrystalline Ge and Si, as well as in polycrystalline Ag, Al, and Ti. Direct measurements of stress relaxation during growth interrupts demonstrate that the generic behavior occurs even in the absence of stress relaxation. When relaxation did occur, the mechanism depended sensitively on whether the film was continuous or discontinuous, on the process conditions, and on the film/substrate interfacial strength. For Ag films, interfacial shear dominated the early relaxation behavior, whereas this mechanism was negligible in Al films due to the much stronger bonding at the Al/SiO2 interface. For amorphous Ge, selective relaxation of tensile stress was observed only at elevated temperatures, consistent with surface-diffusion-based mechanisms. In all the films studied here, stress relaxation was suppressed after the films became continuous. © 2001 American Institute of Physics.

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Ab initio barriers to concerted downward transport of Cu atoms range from 0.66 to 0.85 eV, when kinks on adjacent Cu(1 1 1) terraces are close. The lowest of these permits mound decay to proceed much faster, at 300-340 K, than when terraces are farther apart, and decay is limited by formation of Cu adatoms and their passage over an island-edge "Schwoebel barrier." © 2001 Published by Elsevier Science B.V.

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This paper documents work performed to convert scanned range data to CAD solid model representation. The work successfully developed surface fitting algorithms for quadric surfaces (e.g. plane, cone, cylinder, and sphere), and a segmentation algorithm based entirely on surface type, rather than on a differential metric like Gaussian curvature. Extraction of all CAD-required parameters for quadric surface representation was completed. Approximate face boundaries derived from the original point cloud were constructed. Work to extrapolate surfaces, compute exact edges and solid connectivity was begun, but left incomplete due to funding reductions. The surface fitting algorithms are robust in the face of noise and degenerate surface forms.

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As part of a project with SEMATECH, detailed chemical reaction mechanisms have been developed that describe the gas-phase and surface chemistry occurring during the fluorocarbon plasma etching of silicon dioxide and related materials. The fluorocarbons examined are C{sub 2}F{sub 6}, CHF{sub 3} and C{sub 4}F{sub 8}, while the materials studied are silicon dioxide, silicon, photoresist, and silica-based low-k dielectrics. These systems were examined at different levels, ranging from in-depth treatment of C{sub 2}F{sub 6} plasma etch of oxide, to a fairly cursory examination of C{sub 4}F{sub 8} etch of the low-k dielectric. Simulations using these reaction mechanisms and AURORA, a zero-dimensional model, compare favorably with etch rates measured in three different experimental reactors, plus extensive diagnostic absolute density measurements of electron and negative ions, relative density measurements of CF, CF{sub 2}, SiF and SiF{sub 2} radicals, ion current densities, and mass spectrometric measurements of relative ion densities.

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As computers become faster, have more memory, and use multiple parallel processors, large, complex codes that more accurately simulate physical phenomena have emerged to utilize this capability. Most problems can benefit from this approach and many require it. But not all! There are problems for which simpler methods on more modest computers still work. The trick is to identify those problems, write the codes, and make their implementation sufficiently simple that they can be used conveniently by those who could profit from them. A Simple Plasma Code has been written with this philosophy in mind. It retains just enough physics to allow realistic simulations to be formulated and run quickly, even on a personal computer. This paper describes the physical model, its numerical implementation, and presents a sample simulation.

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Window and free surface interfaces perturb the flow in compression wave experiments. The velocity of these interfaces is routinely measured in shock-compression experiments using interferometry (i.e., VISAR). Interface perturbations often must be accounted for before meaningful material property results can be obtained. For shockless experiments when stress is a single valued function of strain, the governing equations of motion are hyperbolic and can be numerically integrated forward or backward in either time or space with assured stability. Using the VISAR results as ''initial conditions'' the flow fields are integrated backward in space to the interior of the specimen where the VISAR interface has not perturbed the flow at earlier times and results can be interpreted as if the interface had not been present. This provides a rather exact correction for free surface perturbations. The method can also be applied to window interfaces by selecting the appropriate initial conditions. Applications include interpreting Z-accelerator ramp wave experiments. The method applies to multiple layers and multiple reverberations. For an elastic-plastic material model the flow is dissipative and the governing equations are parabolic. When the parabolic terms are small, the equations also can be successfully integrated backward in space. This is verified by using a traditional elastic-plastic wave propagation code with a backward-derived stress history as the boundary condition for a forward calculation. Calculated free surface histories match the starting VISAR record verifying that the backward method produced an accurate solution to the governing equations. With our cooperation, workers at Los Alamos have successfully applied the Sandia-developed backward technique for the time-dependent quasielastic material model and are analyzing stress histories at a spall plane using the VISAR free surface velocity measurement from a ''pullback'' experiment.

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Superresolution concepts offer the potential of resolution beyond the classical limit. This great promise has not generally been realized. In this study we investigate the potential application of superresolution concepts to synthetic aperture radar. The analytical basis for superresolution theory is discussed. The application of the concept to synthetic aperture radar is investigated as an operator inversion problem. Generally, the operator inversion problem is ill posed. A criterion for judging superresolution processing of an image is presented.

This report is a supplement to ''The Unique Signal Concept for Detonation Safety in Nuclear Weapons,'' SAND91-1269, which provides a prerequisite fundamental background on the unique signal (UQS) concept. The UQS is one of the key constituents of Enhanced Nuclear Detonation Safety (ENDS), as outlined in Section 1 of that report. There have been many documents written over the past quarter of a century describing various aspects of the UQS, but none of these emphasized the mathematical approaches that help explain why the UQS is effective in resisting inadvertent pre-arming, even in abnormal environments and how UQS implementations can be quantitatively assessed. The intent of this report is to describe various pertinent mathematical methodologies (many of which have not been previously reported) without duplicating, any more than necessary, background information available in other reports. Mathematical UQS analysis is needed because of quantitative requirements associated with ENDS, and because limited comparisons of various implementation approaches can be quantified under mathematical modeling assumptions. Some of the mathematics-based results shown in this report are presented to explain: (1) The reasons that the UQS methodology can provide greater protection against accident environments than could combinational techniques (Sections 2.1 through 2.4); (2) The reason that the probability of inadvertently duplicating a UQS comprising n bivalued events cannot be estimated as low as (1/2) inches (Section 2.4); (3) The value of, and the Sandia National Laboratories policy on independent sequential communication of UQS events (Section 3.4); and (4) The care that must be exercised if any signal processing is necessary (Section 4). There are also numerous examples (e.g., in Appendices A and B) of ill-advised deviations from UQS methodology that can seriously degrade safety. These examples help demonstrate that the UQS methodology should not be compromised.

Dual control volume molecular dynamics was employed to study the flux of methane through channels of thin silicalite membranes. The DCANIS force field was analyzed to describe the adsorption isotherms of methane and ethane in silicalite. The alkane parameters and silicalite parameters were determined by fiiting the DCANIS force field to single-component vapor-liquid coexistence curves (VLCC) and adsorption isotherms respectively. The adsorption layers on the surfaces of thin silicalite membranes showed a sifnificant resistance to the flux of methane. The results depicted the insensitivity of permeance to both the average pressure and pressure drop.

For highly cross-linked polymer networks bonded to a solid surface, the effect of interfacial bond density and system size on interfacial fracture is studied using molecular dynamics simulations. Results for tensile and shear mode simulations are given. The correspondence between the stress-strain curve and the sequence of molecular deformations is obtained. The failure strain for a fully bonded surface is equal to the strain necessary to make taut the average of the minimal paths through the network from a bonded site on the bottom solid surface to a bonded site on the top surface. At fractional interfacial bond densities, cavities form above the nonbonded surface, yielding an inhomogeneous strain profile and a smaller failure strain. The failure strain and stress are linearly proportional to the number of bonds at the interface except in the tensile mode when number of bonds is so few that van der Waals interactions dominate. The failure mode is successfully constructed to be interracial by limiting the interfacial bond density to be less than the bulk bond density.

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Advanced thin-film processing and packaging technologies are employed in the fabrication of new planar thin-film multijunction thermal converters (MJTCs). The processing, packaging, and design features build on experience gained from prior NIST demonstrations of thin-film converters and are optimized for improved sensitivity, bandwidth, manufacturability, and reliability.

This work combines focused ion beam sputtering and ultra-precision machining as a first step in fabricating metal alloy microcomponents. Micro-end mills having ∼25 μm diameters are made by sputtering cobalt M42 high-speed steel and C2 micrograin tungsten carbide tool blanks. A 20 keV focused gallium ion beam is used to define a number of cutting edges and tool end clearance. Cutting edge radii of curvature are less than or equal to 0.1 μm. Micro-end mill tools having 2, 4 and 5 cutting edges successfully machine millimeter long trenches in 6061-T4 aluminum, brass, 4340 steel and polymethyl methacrylate. Machined trench widths are approximately equal to the tool diameters, and surface roughnesses (Ra) at the bottom of micromachined features are ∼200 nm. Microtools are robust and operate for more than 6 h without fracture. Results from ultra-precision machining aluminum alloy at feed rates as high as 50 mm/minute and an axial depth of 1.0 μm are included. © 2001 Elsevier Science Inc.

This case study describes a success in technology transfer out of Sandia National Laboratories that resulted in commercialization supporting both the laboratories' national security mission and economic development. This case exemplifies how the process of technology innovation stretches from national legislation to laboratory management to entrepreneurs, and then out into the community where the technology must be developed and commercialized if innovation is to occur. Two things emerged from the research for this case study that have implications for technology transfer and commercialization from other national laboratories and may also be relevant to technology commercialization out of other federal laboratories and universities. The first is the very clear theme that partnerships were critical to the ultimate successful commercialization of the technology--partnerships between public and private research groups as well as between business development groups. The second involves identifiable factors that played a role in moving the process forward to successful commercialization. All of the factors, with two significant exceptions, focused on technology and business development directly related to creating research and business partnerships. The two exceptions, a technology with significant market applications, and entrepreneurs willing and able to take the risks and accomplish the hard work of technology innovation, were initiating requirements for the process.

The Sandia Photovoltaic Program conducted research in crystalline-silicon solar cells between 1986 and 2000 for the U.S. Department of Energy. This period saw rapid improvements in the fundamental understanding of c-Si materials and devices, improvements in c-Si PV manufacturing and control, and a rapid expansion of c-Si PV manufacturing capacity. Crystalline-silicon technology has provided the basis for PV to emerge as a serious option for global energy needs. The c-Si cell research at Sandia examined c-Si materials, devices, processing, and process integration. This report summarizes research conducted in this program over the past 15 years.

Despite the end of the Cold War, the US and Russia continue to maintain their ICBMs and many SLBMs in a highly alerted state--they are technically prepared to launch the missiles within minutes of a command decision to do so. Some analysts argue that, particularly in light of the distressed condition of the Russian military, these high alert conditions are tantamount to standing on the edge of a nuclear cliff from which we should now step back. They have proposed various bilateral ''de-alerting'' measures, to be taken prior to and outside the context of the formal strategic arms reduction treaty (START) process. This paper identifies several criteria for a stable de-alerting regime, but fails to find de-alerting measures that convincingly satisfy the criteria. However, some de-alerting measures have promise as de-activation measures for systems due for elimination under the START II and prospective START III treaties. Moreover, once these systems are deactivated, a considerable part of the perceived need to keep nuclear forces on high alert as a survivability hedge will be reduced. At the same time, the U.S. and Russia could consider building on their earlier cooperative actions to reduce the risk of inadvertent nuclear war by enhancing their communications links and possibly joining in efforts to improve early warning systems.

The authors have developed novel metal-assisted texturing processes that have led to optically favorable surfaces for solar cells. Large area ({approximately} 200 cm{sup 2}) uniform texturing has been achieved. The physical dimensions of the chamber limited texturing of even larger wafers. Surface contamination and residual RIE-induced damage were removed by incorporation of a complete RCA clean process followed by wet-chemical etching treatments. RIE-textured solar cells with optimized profiles providing performance comparable to the random, wet-chemically etched cells have been demonstrated. A majority of the texture profiles exhibit an enhanced IQE response in the near IR region.using scanning electron microscope measurements, they carried out a detailed analysis of the microstructure of random RIE-textured surfaces. The random microstructure represents a superposition of sub-{micro}m grating structures with a wide distribution of periods, depths, and profiles as determined by the SEM measurements. These structures were modeled using GSOLVER{trademark} software for periodic patterns. The enhanced IR response from random, RIE-textured surfaces is attributed to enhanced coupling of light into the transmitted diffraction orders. These obliquely propagating diffraction orders generate electron-hole pairs closer to the surface, thus, reducing bulk recombination losses relative to a non-scattering, planar surface with identical hemispherical reflection. The optimized texture and damage removal processes have been applied to large area (100--132 cm{sup 2}) multi-crystalline wafers. initial results have demonstrated improved performance relative to planar, control wafers. However, the texture and solar cell fabrication processes require further optimization in the RCA clean, DRE treatments, and emitter formation in order to fully realize the benefits of the low-reflection ({approximately}1-2%) textured surfaces.

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We have used selective AlGaAs oxidation, dry-etching, and high-gain semiconductor laser simulation to create new in-plane lasers with interconnecting passive waveguides for use in high-density photonic circuits and future integration of photonics with electronics. Selective oxidation and doping of semiconductor heterostructures have made vertical cavity surface emitting lasers (VCSELs) into the world's most efficient low-power lasers. We apply oxidation technology to improve edge-emitting lasers and photonic-crystal waveguides, making them suitable for monolithic integrated microsystems. Two types of lasers are investigated: (1) a ridge laser with resonant coupling to an output waveguide; (2) a selectively-oxidized laser with a low active volume and potentially sub-milliAmp threshold current. Emphasis is on development of high-performance lasers suited for monolithic integration with photonic circuit elements.

Ion implantation of O and Al were used to form nanometer-size precipitates of NiO or Al{sub 2}O{sub 3} in the near-surface of Ni. The yield strengths of the treated layers were determined by nanoindentation testing in conjunction with finite-element modeling. The strengths range up to {approximately}5 GPa, substantially above values for hard bearing steels. These results agree quantitatively with predictions of dispersion-hardening theory based on the precipitate microstructures observed by transmission electron microscopy. Such surface hardening by ion implantation may be beneficial for Ni components in micro-electromechanical systems.

An effort is underway at Sandia National Laboratories to develop a library of algorithms to search for potential interactions between surfaces represented by analytic and discretized topological entities. This effort is also developing algorithms to determine forces due to these interactions for transient dynamics applications. This document describes the Application Programming Interface (API) for the ACME (Algorithms for Contact in a Multiphysics Environment) library.

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The type of polymeric material used in the manufacturing of tubing determines its strength, elasticity, and durability. Tubing made of polymeric material is commonly used for analytical work because it is readily available, inexpensive and can be relatively inert. Polymeric tubing is used in many sampling applications for explosive compounds. A major concern is the uptake of the explosive compounds into or onto the tubing during sampling. Because of the reactive nature of explosives, it is important that as little of the detectable explosive as possible is lost by tubing uptake. It is also important that nothing leaches out of the tubing to interfere with the detection of explosives. High Performance Liquid Chromatography (HPLC) is commonly used for the analysis of trace levels of explosive compounds in the range of parts per billion (ppb) to parts per million (ppm). This study attempts to determine which types of polymers are most conducive to sampling applications where large volumes of dilute explosive solutions are collected through a length of tubing for analysis. This was determined by analyzing the amount of explosive lost from solution per cm{sup 2} of tubing in solution. It was determined that tubing made of polyethylene, teflon, polypropylene, or KYNAR{reg_sign} is recommended for dilute trinitrotoluene (TNT) solution analyses. Tubing made of polypropylene, PHARMED{reg_sign}, KYNAR{reg_sign}, or polyethylene is recommended for analyses involving dilute explosive solutions of RDX. Tubing made from polyurethane, TYGON{reg_sign}, nylon, vinyl, gum rubber, or reinforced PVC are not recommended because they leach contaminants into solution that may interfere with HPLC analysis of explosive peaks.

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The next major performance plateau for high-speed, long-haul networks is at 10 Gbps. Data visualization, high performance network storage, and Massively Parallel Processing (MPP) demand these (and higher) communication rates. MPP-to-MPP distributed processing applications and MPP-to-Network File Store applications already require single conversation communication rates in the range of 10 to 100 Gbps. MPP-to-Visualization Station applications can already utilize communication rates in the 1 to 10 Gbps range. This LDRD project examined some of the building blocks necessary for developing a 10 to 100 Gbps computer network architecture. These included technology areas such as, OS Bypass, Dense Wavelength Division Multiplexing (DWDM), IP switching and routing, Optical Amplifiers, Inverse Multiplexing of ATM, data encryption, and data compression; standards bodies activities in the ATM Forum and the Optical Internetworking Forum (OIF); and proof-of-principle laboratory prototypes. This work has not only advanced the body of knowledge in the aforementioned areas, but has generally facilitated the rapid maturation of high-speed networking and communication technology by: (1) participating in the development of pertinent standards, and (2) by promoting informal (and formal) collaboration with industrial developers of high speed communication equipment.

The NEWPEP thermochemical code is a computer program that has been developed to help predict the performance of a user generated propellant system. Sandia has used the program to model the use of different oxidizer/fuel combinations. The program has been adapted to fit Sandia's need by expanding the programs combustion species database and the ingredient list. This paper provides the user with a thorough set of operating instructions.

Several years ago Sandia National Laboratories developed a prototype interior robot [1] that could navigate autonomously inside a large complex building to aid and test interior intrusion detection systems. Recently the Department of Energy Office of Safeguards and Security has supported the development of a vehicle that will perform limited security functions autonomously in a structured exterior environment. The goal of the first phase of this project was to demonstrate the feasibility of an exterior robotic vehicle for security applications by using converted interior robot technology, if applicable. An existing teleoperational test bed vehicle with remote driving controls was modified and integrated with a newly developed command driving station and navigation system hardware and software to form the Robotic Security Vehicle (RSV) system. The RSV, also called the Sandia Mobile Autonomous Navigator (SANDMAN), has been successfully used to demonstrate that teleoperated security vehicles which can perform limited autonomous functions are viable and have the potential to decrease security manpower requirements and improve system capabilities.

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This report provides a brief summary of the characteristics of contemporary high-power microwave sources. The focus is on their physical and operational characteristics and regions of application rather than their theory of operation. Magnetrons, linear beam tubes, split-cavity oscillators, virtual cathode oscillators, gyrotrons, free-electron lasers, and orbitron microwave masers are described. Power supply requirements and engineering issues of the application of HPM devices are addressed.

In support of the Cassini Mission Final Safety Analysis Report (FSAR), Sandia National Laboratories (SNL) was requested by Lockheed Martin Corporation (LMC) to investigate for various scenarios, the distribution of aerosol and particulate mass in a stabilized buoyant plume created as a result of a fireball explosion. The information obtained from these calculations is to provide background information for the radiological consequence analysis of the FSAR. Specifically, the information is used to investigate the mass distribution within the ''cap and stem'' portions of the initial fireball plume, a modeling feature included in the SATRAP module in the LMC SPARRC code. The investigation includes variation of the plume energy and the application of several meteorological conditions for a total of seven sensitivity case studies. For each of the case studies, the calculations were performed for two configurations of particle mass in the plume (total mass and plutonium mass).

The DAKOTA (Design Analysis Kit for Optimization and Terascale Applications) toolkit provides a flexible and extensible interface between simulation codes and iterative analysis methods. DAKOTA contains algorithms for optimization with gradient and nongradient-based methods; uncertainty quantification with sampling, analytic reliability, and stochastic finite element methods; parameter estimation with nonlinear least squares methods; and sensitivity analysis with design of experiments and parameter study methods. These capabilities may be used on their own or as components within advanced strategies such as surrogate-based optimization, mixed integer nonlinear programming, or optimization under uncertainty. By employing object-oriented design to implement abstractions of the key components required for iterative systems analyses, the DAKOTA toolkit provides a flexible and extensible problem-solving environment for design and performance analysis of computational models on high performance computers. This report serves as a reference manual for the commands specification for the DAKOTA software, providing input overviews, option descriptions, and example specifications.

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Steady and oscillatory shear 3-D simulations of electro- and magnetorheology in uniaxial and biaxial fields are presented, and compared to the predictions of the chain model. These large scale simulations are three dimensional, and include the effect of Brownian motion. In the absence of thermal fluctuations, the expected shear thinning viscosity is observed in steady shear, and a striped phase is seen to rapidly form in a uniaxial field, with a shear slip zone in each sheet. However, as the influence of Brownian motion increases, the fluid stress decreases, especially at lower Mason numbers, and the striped phase eventually disappears, even when the fluid stress is still high. In a biaxial field, an opposite trend is seen, where Brownian motion decreases the stress most significantly at higher Mason numbers. To account for the uniaxial steady shear data we propose a microscopic chain model of the role played by thermal fluctuations on the rheology of ER and MR fluids that delineates the regimes where an applied field can impact the fluid viscosity, and gives an analytical prediction for the thermal effect. In oscillatory shear, a striped phase again appears in a uniaxial field, at strain amplitudes greater than ∼0.15, and the presence of a shear slip zone creates strong stress nonlinearities at low strain amplitudes. In a biaxial field, a shear slip zone is not created, and so the stress nonlinearities develop only at expected strain amplitudes. The nonlinear dynamics of these systems is shown to be in good agreement with the Kinetic Chain Model.

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In this study, twelve embedded atom method (EAM) function sets were tested for their ability to predict liquid/vapor surface tension. Testing was carried out in the isochoric-isothermal (NVT) ensemble with a Berendsen thermostat. It was shown that the use of charge gradient corrections in conjunction with appropriate EAM functions provide surface property predictions in excellent agreement with experiment for solid and liquid metals.

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Contaminant release scenarios proposed for the Waste Isolation Pilot Plant (WIPP) repository suggest that the Culebra Dolomite member of the Rustler Formation could be an important radionuclide release path. This thin, vuggy, highly fractured unit is the most transmissive geologic unit overlying the WIPP. Many of the samples obtained from drill cores in the Culebra exhibit fractures that are lined with iron-oxyhydroxide-rich and clay-rich mineral coatings. The coatings are mineralogically distinct from the rock matrix, and may have sorptive characteristics that are different from a clay-poor dolomite matrix. Where locally abundant, such coatings could affect advective/diffusive exchange between matrix blocks and fractures and the accessible mineral surface area available for radionuclide adsorption. Clay minerals are present in the matrix and as fracture coatings in the samples from all the drill core locations examined in this study. Visual examination of rock sample surfaces in the H -19b7 core suggests that at least 7% of the total fracture surface area is coated with iron oxhydroxides or clays. In the samples from H-19b7, the amount of clay disseminated in the matrix varies from <1% to {approx}12 % by weight, and generally increases with stratigraphic height within the unit. In a suite of samples obtained from 12 other locations in the vicinity of the WIPP site, matrix samples from the Culebra contain 0.6--7% clay. These samples were taken from the more transmissive lower two-thirds of the unit (Culebra Units 2-4) which was considered to be the accessible portion of the unit in the WIPP Compliance Certification Application (CCA). Clay minerals also occur as clay-rich laminae and partings with the geometries of primary sedimentary structures and dissolution residues. Such partings are the loci of bedding plane fractures, and have the heaviest clay coatings found in the unit. Crosscutting fractures also commonly exhibit clay mineral coatings, but these are generally discontinuous and much thinner.

The restructuring of the U.S. power industry will surely lead to a greater dependence on computers and communications to allow appropriate information sharing for management and control of the power grid. This report describes the operating environment for system operations that control the bulk power system as it exists today including the role NERC plays in this process. Some high-level functional requirements for new approaches to control of the grid are listed followed by a description of the next research steps that are needed to identify specific information management functions.

Intelligent agents and multi-agent systems promise to take information management for real-time control of the power grid to a new level. This report presents our concept for intelligent agents to mediate and coordinate communications between Control Areas and Security Coordinators for real-time control of the power grid. An appendix describes the organizations and publications that deal with agent technologies.

Remarkable materials ordered at the nano scale emerge when a sol-gel solution becomes co-organized with a surfactant. At sufficiently high concentration, the surfactant forms crystalline or liquid-crystalline arrays of micelles in the presence of the sol-gel, and as gelation proceeds the arrays become locked into the gel. Recent experiments demonstrate that the degree of order in the resulting mesoporous ceramic phase can be enhanced and controlled by continuous dip coating in which the solution, initially dilute, evolves through the critical micelle concentration by steady-state evaporation. The long-range order and microstructural orientation in these films suggest that the propagation of a critical-micelle-concentration transition front, with large physico-chemical gradients, promotes oriented self assembly of surfactant aggregates. This "steep-gradient" view is supported by results from unsteady evaporation of aerosols of similar solutions, in which internally well-ordered but complex particles are formed.

We have demonstrated the dc and rf characteristics of a novel p-n-p GaAs/InGaAsN/GaAs double heterojunction bipolar transistor. This device has near ideal current-voltage (I-V) characteristics with a current gain greater than 45. The smaller bandgap energy of the InGaAsN base has led to a device turn-on voltage that is 0.27 V lower than in a comparable p-n-p AlGaAs/GaAs heterojunction bipolar transistor. This device has shown f T and f MAX values of 12 GHz. In addition, the aluminum-free emitter structure eliminates issues typically associated with AlGaAs.

Based on a photonic-crystal slab structure, a 60° photonic-crystal waveguide bend is successfully fabricated. Its bending efficiency within the photonic bandgap is measured, and near 100% efficiency is observed at certain frequencies near the valence band edge. The bending radius is ∼1 μm at a wavelength of λ ∼ 1.55 μm. The measured η spectrum also agrees well with a finite-difference time-domain simulation. © 2001 Optical Society of America.

Magnesium vanadates are potentially important catalytic materials for the conversion of alkanes to alkenes via oxidative dehydrogenation. However, little is known about the active sites at which the catalytic reactions take place. It may be possible to obtain a significant increase in the catalytic efficiency if the effects of certain material properties on the surface reactions could be quantified and optimized through the use of appropriate preparation techniques. Given that surface reactivity is often dependent upon surface structure and that the atomic level structure of the active sites in these catalysts is virtually unknown, we desire thin film samples consisting of a single magnesium vanadate phase and a well defined crystallographic orientation in order to reduce complexity and simplify the study of active sites. This report describes the use of reactive RF sputter deposition to fabricate very highly oriented, stoichiometric Mg{sub 3}(VO{sub 4}){sub 2} thin films, and subsequent studies of the reactivity of these films under reaction conditions typically found during oxidative dehydrogenation. We demonstrate that the synthesis methods employed do in fact result in stoichiometric films with the desired crystallographic orientation, and that the chemical behavior of the films closely approximates that of bulk, high surface area Mg{sub 3}(VO{sub 4}){sub 2} powders. We further use these films to demonstrate the effects of oxygen vacancies on chemical behavior, demonstrate that surface composition can vary significantly under reaction conditions, and obtain the first evidence for structure sensitivity in Mg{sub 3}(VO{sub 4}){sub 2} catalysts.

Consider a system of rigid bodies with multiple concurrent contacts. The multi-rigid-body contact problem is to predict the accelerations of the bodies and the normal friction loads acting at the contacts. This paper presents theoretical results for the multi-rigid-body contact problem under the assumptions that one or more contacts occur over locally planar, finite regions and that friction forces are consistent with the maximum work inequality. Existence and uniqueness results are presented for this problem under mild assumptions on the system inputs. In addition, the performance of two different time-stepping methods for integrating the dynamics are compared on two simple multi-body systems.

In this study, the erosion rates of four reconstituted sediments in both rectangular and circular sample tubes have been determined as a function of density and shear stress by means of a high shear stress sediment erosion flume at Sandia National Laboratories. This was done to determine if circular cores used in field sampling would provide the same results found using the existing technology of rectangular cores. Two samples were natural, cohesive sediments retrieved from different sites in the Boston Harbor identified as Open Cell and Mid Channel. The other two sediments were medium and coarse grain, non-cohesive quartz sediments. For each sediment type, erosion tests were performed with both rectangular and circular core tubes. For all cores, bulk density was determined as a function of depth and consolidation time. Sediments were eroded to determine erosion rates as a function of density and shear stress for both types of core tubes used. No measurable difference was found between the two core types.

Sandia National Laboratories has sponsored an LDRD (Laboratory Directed Research and Development) project to investigate and develop micro-chemical sensors for in-situ monitoring of subsurface contaminants. As part of this project, a literature search has been conducted to survey available technologies and identify the most promising methods for sensing and monitoring subsurface contaminants of interest. Specific sensor technologies are categorized into several broad groups, and these groups are then evaluated for use in subsurface, long-term applications. This report introduces the background and specific scope of the problem being addressed by this LDRD project, and it provides a summary of the advantages and disadvantages of each sensor technology identified from the literature search.

Atomistic simulations of the growth of helium bubbles in metals are performed. The metal is represented by embedded atom method potentials for palladium. The helium bubbles are treated via an expanding repulsive spherical potential within the metal lattice. The simulations predict bubble pressures that decrease monotonically with increasing helium to metal ratios. The swelling of the material associated with the bubble growth is also computed. It is found that the rate of swelling increases with increasing helium to metal ratio consistent with experimental observations on the swelling of metal tritides. Finally, the detailed defect structure due to the bubble growth was investigated. Dislocation networks are observed to form that connect the bubbles. Unlike early model assumptions, prismatic loops between the bubbles are not retained. These predictions are compared to available experimental evidence.

This suggested practices manual examines the requirements of the National Electrical Code (NEC) as they apply to photovoltaic (PV) power systems. The design requirements for the balance of systems components in a PV system are addressed, including conductor selection and sizing, overcurrent protection ratings and location, and disconnect ratings and location. PV array, battery, charge controller, and inverter sizing and selection are not covered, as these items are the responsibility of the system designer, and they in turn determine the items in this manual. Stand-alone, hybrid, and utility-interactive PV systems are all covered.

Current copper backplane technology has reached the technical limits of clock speed and width for systems requiring multiple boards. Currently, bus technology such as VME and PCI (types of buses) will face severe limitations are the bus speed approaches 100 MHz. At this speed, the physical length limit of an unterminated bus is barely three inches. Terminating the bus enables much higher clock rates but at drastically higher power cost. Sandia has developed high bandwidth parallel optical interconnects that can provide over 40 Gbps throughput between circuit boards in a system. Based on Sandia's unique VCSEL (Vertical Cavity Surface Emitting Laser) technology, these devices are compatible with CMOS (Complementary Metal Oxide Semiconductor) chips and have single channel bandwidth in excess of 20 GHz. In this project, we are researching the use of this interconnect scheme as the physical layer of a greater ATM (Asynchronous Transfer Mode) based backplane. There are several advantages to this technology including small board space, lower power and non-contact communication. This technology is also easily expandable to meet future bandwidth requirements in excess of 160 Gbps sometimes referred to as UTOPIA 6. ATM over optical backplane will enable automatic switching of wide high-speed circuits between boards in a system. In the first year we developed integrated VCSELs and receivers, identified fiber ribbon based interconnect scheme and a high level architecture. In the second year, we implemented the physical layer in the form of a PCI computer peripheral card. A description of future work including super computer networking deployment and protocol processing is included.

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Surface and groundwater resources do not recognize political boundaries. Where nature and boundary cross, tension over shared water resources can erupt. Such tension is exacerbated in regions where demand approaches or exceeds sustainable supplies of water. Establishing equitable management strategies can help prevent and resolve conflict over shared water resources. This paper describes a methodology for addressing transboundary water issues predicated on the integration of monitoring and modeling within a framework of cooperation. Cooperative monitoring begins with agreement by international scientists and/or policy makers on transboundary monitoring goals and strategies; it leads to the process of obtaining and sharing agreed-upon information among parties with the purpose of providing verifiable and secure data. Cooperative modeling is the process by which the parties jointly interpret the data, forecast future events and trends, and quantify cause and effect relationships. Together, cooperative monitoring and modeling allow for the development and assessment of alternative management and remediation strategies that could form the basis of regional watershed agreements or treaties. An example of how this multifaceted approach might be used to manage a shared water resource is presented for the Kura River basin in the Caucasus.

This report summarizes experimental and test results from a two year LDRD project entitled Real Time Error Correction Using Electromagnetic Bearing Spindles. This project was designed to explore various control schemes for levitating magnetic bearings with the goal of obtaining high precision location of the spindle and exceptionally high rotational speeds. As part of this work, several adaptive control schemes were devised, analyzed, and implemented on an experimental magnetic bearing system. Measured results, which indicated precision positional control of the spindle was possible, agreed reasonably well with simulations. Testing also indicated that the magnetic bearing systems were capable of very high rotational speeds but were still not immune to traditional structural dynamic limitations caused by spindle flexibility effects.

This report describes the results of a study on stationary energy storage technologies for a range of applications that were categorized according to storage duration (discharge time): long or short. The study was funded by the U.S. Department of Energy through the Energy Storage Systems Program. A wide variety of storage technologies were analyzed according to performance capabilities, cost projects, and readiness to serve these many applications, and the advantages and disadvantages of each are presented.

The structural dynamics modeling of engineering structures must accommodate the energy dissipation due to microslip in mechanical joints. Given the nature of current hardware and software environments, this will require the development of constitutive models for joints that both adequately reproduce the important physics and lend themselves to efficient computational processes. The exploration of the properties of mechanical joints--either through fine resolution finite element modeling or through experiment--is itself an area of research, but some qualitative behavior appears to be established. The work presented here is the presentation of a formulation of idealized elements due to Iwan, that appears capable of reproducing the important joint properties as they are now understood. Further, methods for selecting parameters for that model by joining the results from experiments in regimes of small and large load are developed. The significance of this work is that a reduced order model is presented that is capable of reproducing the important qualitative properties of mechanical joints using only a small number of parameters.

Event tree analysis and Monte Carlo-based discrete event simulation have been used in risk assessment studies for many years. This report details how features of these two methods can be combined with concepts from object-oriented analysis to develop a new risk assessment methodology with some of the best features of each. The resultant Object-Based Event Scenarios Tree (OBEST) methodology enables an analyst to rapidly construct realistic models for scenarios for which an a priori discovery of event ordering is either cumbersome or impossible (especially those that exhibit inconsistent or variable event ordering, which are difficult to represent in an event tree analysis). Each scenario produced by OBEST is automatically associated with a likelihood estimate because probabilistic branching is integral to the object model definition. The OBEST method uses a recursive algorithm to solve the object model and identify all possible scenarios and their associated probabilities. Since scenario likelihoods are developed directly by the solution algorithm, they need not be computed by statistical inference based on Monte Carlo observations (as required by some discrete event simulation methods). Thus, OBEST is not only much more computationally efficient than these simulation methods, but it also discovers scenarios that have extremely low probabilities as a natural analytical result--scenarios that would likely be missed by a Monte Carlo-based method. This report documents the OBEST methodology, the demonstration software that implements it, and provides example OBEST models for several different application domains, including interactions among failing interdependent infrastructure systems, circuit analysis for fire risk evaluation in nuclear power plants, and aviation safety studies.

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The effect of polymer architecture on macroscopic properties were investigated using the self-consistent integral equation theory. Using several types of polyolefin polymers, the results obtained using the self consistent polymer reference interaction site model (PRISM) and molecular dynamics (MD) simulations were compared. The results from the two methods were then compared with experimental X ray scattering data.

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We report first-principles total energy calculations of interaction of nitrogen in silicon with silicon self-interstitials. Substitutional nitrogen captures a silicon interstitial with 3.5 eV binding energy forming a (100) split interstitial ground-state geometry, with the nitrogen forming three bonds. The low-energy migration path is through a bond bridge state having two bonds. Fast diffusion of nitrogen occurs through a pure interstitialcy mechanism: the nitrogen never has less than two bonds. Near-zero formation energy of the nitrogen interstitialcy with respect to the substitutional rationalizes the low solubility of substitutional nitrogen in silicon. © 2001 American Institute of Physics.

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The goal of this project is to predict the drawdown that will be observed in specific piezometers placed in the MIU-2 borehole due to pumping at a single location in the MIU-3 borehole. These predictions will be in the form of distributions obtained through multiple forward runs of a well-test model. Specifically, two distributions will be created for each pumping location--piezometer location pair: (1) the distribution of the times to 1.0 meter of drawdown and (2) the distribution of the drawdown predicted after 12 days of pumping at a discharge rates of 25, 50, 75 and 100 l/hr. Each of the steps in the pumping rate lasts for 3 days (259,200 seconds). This report is based on results that were presented at the Tono Geoscience Center on January 27th, 2000, which was approximately one week prior to the beginning of the interference tests. Hydraulic conductivity (K), specific storage (S{sub s}) and the length of the pathway (L{sub p}) are the input parameters to the well-test analysis model. Specific values of these input parameters are uncertain. This parameter uncertainty is accounted for in the modeling by drawing individual parameter values from distributions defined for each input parameter. For the initial set of runs, the fracture system is assumed to behave as an infinite, homogeneous, isotropic aquifer. These assumptions correspond to conceptualizing the aquifer as having Theis behavior and producing radial flow to the pumping well. A second conceptual model is also used in the drawdown calculations. This conceptual model considers that the fracture system may cause groundwater to move to the pumping well in a more linear (non-radial) manner. The effects of this conceptual model on the drawdown values are examined by casting the flow dimension (F{sub d}) of the fracture pathways as an uncertain variable between 1.0 (purely linear flow) and 2.0 (completely radial flow).

A wave-optical model that is coupled to a microscopic gain theory is used to investigate lateral mode behavior in group-III nitride quantum-well lasers. Beam filamentation due to self-focusing in the gain medium is found to limit fundamental-mode output to narrow stripe lasers or to operation close to lasing threshold. Differences between nitride and conventional near-infrared semiconductor lasers arise because of band structure differences, in particular, the presence of a strong quantum-confined Stark effect in the former. Increasing mirror reflectivities in plane-plane resonators to reduce lasing threshold current tends to exacerbate the filamentation problem. On the other hand, a negative-branch unstable resonator is found to mitigate filament effects, enabling fundamental-mode operation far above threshold in broad-area lasers.

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Under ultrahigh vacuum conditions at 300 K, the applied electric field and/or resulting current from an STM tip creates nanoscale voids at the interface between an epitaxial, 7.0 angstroms thick Al2O3 film and a Ni3Al(1 1 1) substrate. This phenomenon is independent of tip polarity. Constant current (1 nA) images obtained at +0.1 V bias and +2.0 V bias voltage (sample positive) reveal that voids are within the metal at the interface and, when small, are capped by the oxide film. Void size increases with time of exposure. The rate of void growth increases with applied bias/field and tunneling current, and increases significantly for field strengths >5 MV/cm, well below the dielectric breakdown threshold of 12±1 MV/cm. Slower rates of void growth are, however, observed at lower applied field strengths. Continued growth of voids, to approximately 30 angstroms deep and approximately 500 angstroms wide, leads to the eventual failure of the oxide overlayer. Density functional theory calculations suggest a reduction-oxidation mechanism: interfacial metal atoms are oxidized via transport into the oxide, while oxide surface Al cations are reduced to admetal species which rapidly diffuse away. This is found to be exothermic in model calculations, regardless of the details of the oxide film structure; thus, the barriers to void formation are kinetic rather than thermodynamic. We discuss our results in terms of mechanisms for the localized pitting corrosion of aluminum, as our results suggest nanovoid formation requires just electric field and current, which are ubiquitous in environmental conditions.

Geostatistical simulation is used to extrapolate data derived from site characterization activities at the MIU site into information describing the three-dimensional distribution of hydraulic conductivity at the site and the uncertainty in the estimates of hydraulic conductivity. This process is demonstrated for six different data sets representing incrementally increasing amounts of characterization data. Short horizontal ranges characterize the spatial variability of both the rock types (facies) and the hydraulic conductivity measurements. For each of the six data sets, 50 geostatistical realizations of the facies and 50 realizations of the hydraulic conductivity are combined to produce 50 final realizations of the hydraulic conductivity distribution. Analysis of these final realizations indicates that the mean hydraulic conductivity value increases with the addition of site characterization data. The average hydraulic conductivity as a function of elevation changes from a uniform profile to a profile showing relatively high hydraulic conductivity values near the top and bottom of the simulation domain. Three-dimensional uncertainty maps show the highest amount of uncertainty in the hydraulic conductivity distribution near the top and bottom of the model. These upper and lower areas of high uncertainty are interpreted to be due to the unconformity at the top of the granitic rocks and the Tsukyoshi fault respectively.