Publications

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This Corrective Measures Evaluation Report was prepared as directed by the Compliance Order on Consent issued by the New Mexico Environment Department to document the process of selecting the preferred remedial alternative for contaminated groundwater at Technical Area V. Supporting information includes background information about the site conditions and potential receptors and an overview of work performed during the Corrective Measures Evaluation. Evaluation of remedial alternatives included identification and description of four remedial alternatives, an overview of the evaluation criteria and approach, qualitative and quantitative evaluation of remedial alternatives, and selection of the preferred remedial alternative. As a result of the Corrective Measures Evaluation, it was determined that monitored natural attenuation of all contaminants of concern (trichloroethene, tetrachloroethene, and nitrate) was the preferred remedial alternative for implementation as the corrective measure to remediate contaminated groundwater at Technical Area V of Sandia National Laboratories/New Mexico. Finally, design criteria to meet cleanup goals and objectives and the corrective measures implementation schedule for the preferred remedial alternative are presented.

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A commercial stereolithography (SL) machine was modified to integrate fluid dispensing or direct-write (DW) technology with SL in an integrated manufacturing environment for automated and efficient hybrid manufacturing of complex electrical devices, combining three-dimensional (3D) electrical circuitry with SL-manufactured parts. The modified SL system operates similarly to a commercially available machine, although build interrupts were used to stop and start the SL build while depositing fluid using the DW system. An additional linear encoder was attached to the SL platform z-stage and used to maintain accurate part registration during the SL and DW build processes. Individual STL files were required as part of the manufacturing process plan. The DW system employed a three-axis translation mechanism that was integrated with the commercial SL machine. Registration between the SL part, SL laser and the DW nozzle was maintained through the use of 0.025-inch diameter cylindrical reference holes manufactured in the part during SL. After depositing conductive ink using DW, the SL laser was commanded to trace the profile until the ink was cured. The current system allows for easy exchange between SL and DW in order to manufacture fully functional 3D electrical circuits and structures in a semi-automated environment. To demonstrate the manufacturing capabilities, the hybrid SL/DW setup was used to make a simple multi-layer SL part with embedded circuitry. This hybrid system is not intended to function as a commercial system, it is intended for experimental demonstration only. This hybrid SL/DW system has the potential for manufacturing fully functional electromechanical devices that are more compact, less expensive, and more reliable than their conventional predecessors, and work is ongoing in order to fully automate the current system.

Electron backscattered diffraction (EBSD) is a widely used technique for both identifying the crystallographic phase and for mapping the orientation of crystalline materials on the micron length scale. Often the operating conditions necessary for phase identification are not suitable for orientation mapping and vice versa. In an effort to optimize the speed involved in the mapping technique, pattern quality is sacrificed and the wealth of information present in an EBSD pattern is compressed to basically 4 values: a matched phase and three Euler angles. However, ab initio identification of phases from EBSD patterns requires high quality patterns and fairly intense computation. Spectrum imaging is an analytical approach that may offer some solutions to the aforementioned problems. Spectrum imaging consists of collecting a whole spectrum at each pixel in a mapping style measurement. This large set of data is then analyzed using multivariate statistical analysis (MSA) techniques such as principle components analysis, multivariate curve resolution, or other least squares based techniques. The result of these calculations is a set of component spectral shapes with corresponding abundances that allow the analyst to extract the greatest amount of physically relevant information from an otherwise enormous data set. Spectrum imaging has been used successfully in EDX microanalysis (both in the SEM and TEM), TOF-SIMS, WDS, and EELS. To examine the potential benefits of the spectrum imaging approach for EBSD data, a series of basic experiments and calculations were run. Test data sets (20 x 20 patterns in .jpeg format) on polycrystalline Al and on the directionally solidified eutectic oxide, CoO/ZrO{sub 2}(CaO), were collected using the HKL Channel 5 system with a Nordlys detector under normal mapping conditions. The data was collected on a FEI dual beam FIB (model DB235) and a Zeiss (Supra 55 VP) SEM at 20keV for Al and CoO/ZrO{sub 2}(CaO), respectively. The data sets were analyzed according to the schematic shown in Figure 1. Each EBSD pattern was hough transformed, unzipped into a 1-D vector of channels with intensities ranging from 0-255, and then added to an overall data matrix. A range of treatments (edge/no edge detection, spatial simplicity/spectral simplicity, etc.) were examined to determine the optimal way of treating the data. The multivariate analyses were performed using the AXSIA code developed at Sandia National Laboratories. The MSA techniques were able to correctly identify individual grains in the Al sample and individual phases in the CoO/ZrO{sub 2}(CaO) sample. For each component EBSD pattern identified from the Al data, a corresponding color map of abundance can be seen which clearly corresponds to a single grain (Figure 2). The success in the CoO/ZrO{sub 2}(CaO) sample is particularly notable due to both phases sharing the Fm-3m space group which would confuse most autoindexing routines. The range of analytical treatments identified two extremes in results: a minimal number of components (patterns) with only kikuchi line positions present or a larger number of components with full intensity information present. The further application of these results to phase mapping will be discussed.

The adsorption and desorption behavior of a planar microfabricated preconcentrator (PC) has been modeled and simulated using the computational fluid dynamics (CFD) package CFDRC-ACE+trade. By comparison with the results of a designed experiment, model parameters were determined. Assuming a first-order reaction for the adsorption of a light hydrocarbon chemical analyte onto the PC adsorbent and a unity-value sticking coefficient, a rate constant of 36,500 s{sup -1} was obtained. This compares favorably with the value of 25,300 s{sup -1} obtained by application of the Modified-Wheeler equation. The modeled rate constant depends on the concentration of adsorbent sites, estimated to be 6.94 ldr 10{sup -8} kmol/m{sup 2} for the Carboxen 1000 adsorbent used. Using the integral method, desorption was found to be first order with an Arrhenius temperature dependence and an activation energy of 30.1 kj/mol. Validation of this model is reported herein, including the use of Aris-Taylor dispersion to predict the influence of fluidics surrounding the PC. A maximum in desorption peak area with flow rate, predicted from a quadratic fit to the results of the designed experiment, was not observed in the 2-D simulation. Either approximations in the simulated model or the nonphysical nature of the quadratic fit are responsible. Despite the apparent simplicity of the model, the simulation is internally self consistent and capable of predicting performance of new device designs. To apply the method to other analytes and other adsorbent materials, only a limited number of comparisons to experiment are required to obtain the necessary rate constants.

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The shock behavior of two varieties of the ceramic silicon carbide was investigated through a series of time-resolved plate impact experiments reaching stresses of over 140 GPa. The Hugoniot data obtained are consistent for the two varieties tested as well as with most data from the literature. Through the use of reshock and release configurations, reloading and unloading responses for the material were found. Analysis of these responses provides a measure of the ceramic's strength behavior as quantified by the shear stress and the strength in the Hugoniot state. While previous strength measurements were limited to stresses of 20-25 GPa, measurements were made to 105 GPa in the current study. The initial unloading response is found to be elastic to stresses as high as 105 GPa, the level at which a solid-to-solid phase transformation is observed. While the unloading response lies significantly below the Hugoniot, the reloading response essentially follows it. This differs significantly from previous results for B{sub 4}C and Al{sub 2}O{sub 3}. The strength of the material increases by about 50% at stresses of 50-75 GPa before falling off somewhat as the phase transformation is approached. Thus, the strength behavior of SiC in planar impact experiments could be characterized as metal-like in character. The previously reported phase transformation at {approx}105 GPa was readily detected by the reshock technique, but it initially eluded detection with traditional shock experiments. This illustrates the utility of the reshock technique for identifying phase transformations. The transformation in SiC was found to occur at about 104 GPa with an associated volume change of about 9%.

We examine the scaling to ignition of the energy deposition of laser generated electrons in compressed fast ignition cores. Relevant cores have densities of several hundred g/cm{sup 3}, with a few keV initial temperature. As the laser intensities increase approaching ignition systems, on the order of a few 10{sup 21}W/cm{sup 2}, the hot electron energies expected to approach 100MeV. Most certainly anomalous processes must play a role in the energy transfer, but the exact nature of these processes, as well as a practical way to model them, remain open issues. Traditional PIC explicit methods are limited to low densities on current and anticipated computing platforms, so the study of relevant parameter ranges has received so far little attention. We use LSP to examine a relativistic electron beam (presumed generated from a laser plasma interaction) of legislated energy and angular distribution is injected into a 3D block of compressed DT. Collective effects will determine the stopping, most likely driven by magnetic field filamentation. The scaling of the stopping as a function of block density and temperature, as well as hot electron current and laser intensity is presented. Sub-grid models may be profitably used and degenerate effects included in the solution of this problem.

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Grain size and texture of Ni electrodeposited from sulfamate baths depend greatly on current density. Increasing grain size is observed with increasing current density and the deposit texture changes from (110) at current densities lower than 5 mA cm{sup -2} to (100) for higher current densities. Co-deposition of Mn modifies the deposit structure by favoring the growth of the (110) texture and decreasing the average grain size even as the current density increases. While the average Mn film content increases with increasing current density, local Mn concentrations are a more complex function of deposition parameters, as indicated by atom probe tomography measurements. In both direct-current plated and pulse plated films, large variations on a nanometer scale in local Mn concentration are observed.

The effects of Mg alloying on the temporal evolution of Al{sub 3}Sc (L1{sub 2} structure) nanoscale precipitates are investigated, focusing on the morphology and coarsening kinetics of Al{sub 3}Sc precipitates in an Al-2.2 Mg-0.12 Sc at.% alloy aged between 300 and 400 C. Approximately spheroidal precipitates are obtained after aging at 300 C and irregular morphologies are observed at 400 C. The coarsening behavior is studied using conventional and high-resolution transmission electron microscopies to obtain the temporal evolution of the precipitate radius, and atom-probe tomography is employed to measure the Sc concentration in the {alpha}-matrix. The coarsening kinetics are analyzed using a coarsening model developed by Kuehmann and Voorhees for ternary systems [Kuehmann CJ, Voorhees PW. Metall Mater Trans A 1996;27:937]. Values of the interfacial free energy and diffusion coefficient for Sc diffusion in this Al-Mg-Sc alloy at 300 C are independently calculated, and are in good agreement with the calculated value of interfacial free energy and the experimental diffusivity obtained for the Al-Sc system.

Linear algebra is a powerful and proven tool in web search. Techniques, such as the PageRank algorithm of Brin and Page and the HITS algorithm of Kleinberg, score web pages based on the principal eigenvector (or singular vector) of a particular non-negative matrix that captures the hyperlink structure of the web graph. We propose and test a new methodology that uses multilinear algebra to elicit more information from a higher-order representation of the hyperlink graph. We start by labeling the edges in our graph with the anchor text of the hyperlinks so that the associated linear algebra representation is a sparse, three-way tensor. The first two dimensions of the tensor represent the web pages while the third dimension adds the anchor text. We then use the rank-1 factors of a multilinear PARAFAC tensor decomposition, which are akin to singular vectors of the SVD, to automatically identify topics in the collection along with the associated authoritative web pages.

Controlling the distribution of chemical constituents within complex, structurally heterogeneous systems represents one of the fundamental challenges of alloy design. We demonstrate how the combination of recent developments in sophisticated experimental high resolution characterization techniques and ab initio theoretical methods provide the basis for a detailed level of understanding of the microscopic factors governing compositional distributions in metallic alloys. In a study of the partitioning of Mg in two-phase ternary Al-Sc-Mg alloys by atom-probe tomography, we identify a large Mg concentration enhancement at the coherent {alpha}-Al/Al{sub 3}Sc heterophase interface with a relative Gibbsian interfacial excess of Mg with respect to Al and Sc, {Lambda}{sub Mg}{sup rel}, equal to 1.9 {+-} 0.5 atom nm{sup -2}. The corresponding calculated value of {Lambda}{sub Mg}{sup rel} is -1.2 atom nm{sup -2}. Theoretical ab initio investigations establish an equilibrium driving force for Mg interfacial segregation that is primarily chemical in nature and reflects the strength of the Mg-Sc interactions in an Al-rich alloy.

Effective monitoring of large computational clusters demands the analysis of a vast amount of raw data from a large number of machines. The fundamental interactions of the system are not, however, well-defined, making it difficult to draw meaningful conclusions from this data, even if one were able to efficiently handle and process it. In this paper we show that computational clusters, because they are comprised of a large number of identical machines, behave in a statistically meaningful fashion. We therefore can employ normal statistical methods to derive information about individual systems and their environment and to detect problems sooner than with traditional mechanisms. We discuss design details necessary to use these methods on a large system in a timely and low-impact fashion.

Electrochromic (EC) materials are used in 'smart' windows that can be darkened by applying a voltage across an EC stack on the window. The associated change in refractive index (n) in the EC materials might allow their use in tunable or temperature-insensitive Fabry-Perot filters and transmissive-spatial-light-modulators (SLMs). The authors are conducting a preliminary evaluation of these materials in many applications, including target-in-the-loop systems. Data on tungsten oxide, WO{sub 3}, the workhorse EC material, indicate that it's possible to achieve modest changes in n with only slight increases in absorption between the visible and {approx}10 {micro}m. This might enable construction of a tunable Fabry-Perot filter consisting of an active EC layer (e.g. WO{sub 3}) and a proton conductor (e.g.Ta{sub 2}O{sub 5}) sandwiched between two gold electrodes. A SLM might be produced by replacing the gold with a transparent conductor (e.g. ITO). This SLM would allow broad-band operation like a micromirror array. Since it's a transmission element, simple optical designs like those in liquid-crystal systems would be possible. Our team has fabricated EC stacks and characterized their switching speed and optical properties (n, k). We plan to study the interplay between process parameters, film properties, and performance characteristics associated with the FP-filter and then extend what we learn to SLMs. Our goals are to understand whether the changes in absorption associated with changes in n are acceptable, and whether it's possible to design an EC-stack that's fast enough to be interesting. We'll present our preliminary findings regarding the potential viability of EC materials for target-in-the-loop applications.

There are many important biological processes involving lipid bilayers on times scales beyond that accessible by atomistic simulations. We have developed coarse-grained, bead-spring models of lipid molecules to treat membrane fusion, domain formation and the general physical characteristics of lipid bilayers. A key aspect of these coarse-grained models is that the liquid nature of a bilayer is explicitly present in the simulations; the lipids diffuse far beyond their neighbors in contrast to atomistic simulations. With these models self-assembly into a bilayer starting from a random configuration of lipids and solvent is readily simulated. We have performed extensive simulations to characterize these lipid models in single component lipid bilayers. For a variety of tail lengths, the area per lipid as a function of temperature has been calculated; the liquid-gel transition has been characterized. Models have been developed for a variety of lipids including double bonds in the lipid tails. Simulation results will be presented for fusion and domain formation.

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The latency and throughput of MPI messages are critically important to a range of parallel scientific applications. In many modern networks, both of these performance characteristics are largely driven by the performance of a processor on the network interface. Because of the semantics of MPI, this embedded processor is forced to traverse a linked list of posted receives each time a message is received. As this list grows long, the latency of message reception grows and the throughput of MPI messages decreases. This paper presents a novel hardware feature to handle list management functions on a network interface. By moving functions such as list insertion, list traversal, and list deletion to the hardware unit, latencies are decreased by up to 20% in the zero length queue case with dramatic improvements in the presence of long queues. Similarly, the throughput is increased by up to 10% in the zero length queue case and by nearly 100% in the presence queues of 30 messages.

The conclusions of this report are: (1) 1D and 2D RMHD simulations indicate feasibility of producing high thermonuclear neutron yields in deuterium and DT gas-puff Z-pinches -- (a) Z 1.7 x 10{sup 13} DD neutrons at 70 kV, 13 MA (Z1384); (b) (3 to 6) x 10{sup 14} at 90 kV, 17 MA (Z1422); (c) Predicted for ZR 2 x 10{sup 15} DD and 6 x 10{sup 16} DT neutrons; (2) Theory and modeling issues -- collisionless ions, nonthermal ions; (3) Experimental data on the origin of the neutrons not yet conclusive, need more shots; and (4) Applications -- (a) Fusion 2.5 and 14 MeV neutron source; (b) Pulsed subcritical neutron source with uranium blanket for {approx}10x neutron and {approx}1000x energy multiplication (Smirnov, Feoktistov and Klimov); and (c) Fusion-assisted keV x-ray plasma radiation source.

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New experimental diagnostics and computational modeling provide an unprecedented means for improving the understanding of energetic material behavior at the mesoscale (grain or crystal ensemble levels). This study focuses on the determination of appropriate constitutive and EOS property data of the constituents of an energetic composite at high stress and moderate strain-rate states. The Sandia Z accelerator is used to determine the mechanical response of energetic composites via isentropic ramp wave compression loading. In this paper we describe an energy source method in CTH that models ramp loading for the analysis of ICE experiments. This approach is applied to design experimental configurations to probe the constituent response of PBX 9501 subjected to {approx}40 Kbar ramp load over 300 ns duration. Multiple VISAR are used to determine the averaged response of the composite material in comparison to the individual constituents including the effects of anisotropy of HMX crystals and the interactions of fine crystallites with binder material.

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Mechanical dynamics can be a determining factor for the switching speed of radio-frequency microelectromechanical systems (RF MEMS) switches. This paper presents the simulation of the mechanical motion of a microswitch under actuation. The switch has a plate suspended by springs. When an electrostatic actuation is applied, the plate moves toward the substrate and closes the switch. Simulations are calculated via a high-fidelity finite element model that couples solid dynamics with electrostatic actuation. It incorporates non-linear coupled dynamics and accommodates fabrication variations. Experimental modal analysis gives results in the frequency domain that verifies the natural frequencies and mode shapes predicted by the model. An effective 1D model is created and used to calculate an actuation voltage waveform that minimizes switch velocity at closure. In the experiment, the switch is actuated with this actuation voltage, and the displacements of the switch at various points are measured using a laser Doppler velocimeter through a microscope. The experiments are repeated on several switches from different batches. The experimental results verify the model.

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Several mixture models are evaluated for their suitability in predicting the equivalent permittivity of dielectric particles in a dielectric medium for intermediate solid volume fractions (0.4 to 0.6). Predictions of the Maxwell, Rayleigh, Bottcher and Bruggeman models are compared to computational simulations of several arrangements of solid particles in a gas and to the experimentally determined permittivity of a static particle bed. The experiment uses spherical glass beads in air, so air and glass permittivity values (1 and 7, respectively) are used with all of the models and simulations. The experimental system used to measure the permittivity of the static particle bed and its calibration are described. The Rayleigh model is found to be suitable for predicting permittivity over the entire range of solid volume fractions (0-0.6).

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Proliferation of degrees-of-freedom has plagued discontinuous Galerkin methodology from its inception over 30 years ago. This paper develops a new computational formulation that combines the advantages of discontinuous Galerkin methods with the data structure of their continuous Galerkin counterparts. The new method uses local, element-wise problems to project a continuous finite element space into a given discontinuous space, and then applies a discontinuous Galerkin formulation. The projection leads to parameterization of the discontinuous degrees-of-freedom by their continuous counterparts and has a variational multiscale interpretation. This significantly reduces the computational burden and, at the same time, little or no degradation of the solution occurs. In fact, the new method produces improved solutions compared with the traditional discontinuous Galerkin method in some situations.

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