Publications

Abstract not provided.

The problem of missing data is ubiquitous in domains such as biomedical signal processing, network traffic analysis, bibliometrics, social network analysis, chemometrics, computer vision, and communication networks|all domains in which data collection is subject to occasional errors. Moreover, these data sets can be quite large and have more than two axes of variation, e.g., sender, receiver, time. Many applications in those domains aim to capture the underlying latent structure of the data; in other words, they need to factorize data sets with missing entries. If we cannot address the problem of missing data, many important data sets will be discarded or improperly analyzed. Therefore, we need a robust and scalable approach for factorizing multi-way arrays (i.e., tensors) in the presence of missing data. We focus on one of the most well-known tensor factorizations, CANDECOMP/PARAFAC (CP), and formulate the CP model as a weighted least squares problem that models only the known entries. We develop an algorithm called CP-WOPT (CP Weighted OPTimization) using a first-order optimization approach to solve the weighted least squares problem. Based on extensive numerical experiments, our algorithm is shown to successfully factor tensors with noise and up to 70% missing data. Moreover, our approach is significantly faster than the leading alternative and scales to larger problems. To show the real-world usefulness of CP-WOPT, we illustrate its applicability on a novel EEG (electroencephalogram) application where missing data is frequently encountered due to disconnections of electrodes.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Wind loading from turbulence and gusts can cause damage in horizontal axis wind turbines. These unsteady loads and the resulting damage initiation and propagation are difficult to predict. Unsteady loads enter at the rotor and are transmitted to the drivetrain. The current generation of wind turbine has drivetrain-mounted vibration and bearing temperature sensors, a nacelle-mounted inertial measurement unit, and a nacelle-mounted anemometer and wind vane. Some advanced wind turbines are also equipped with strain measurements at the root of the rotor. This paper analyzes additional measurements in a rotor blade to investigate the complexity of these unsteady loads. By identifying the spatial distribution, amplitude, and frequency bandwidth of these loads, design improvements could be facilitated to reduce uncertainties in reliability predictions. In addition, dynamic load estimates could be used in the future to control high-bandwidth aerodynamic actuators distributed along the rotor blade to reduce the saturation of slower pitch actuators currently used for wind turbine blades. Local acceleration measurements are made along a rotor blade to infer operational rotor states including deflection and dynamic modal contributions. Previous work has demonstrated that acceleration measurements can be experimentally acquired on an operating wind turbine. Simulations on simplified rotor blades have also been used to demonstrate that mean blade loading can be estimated based on deflection estimates. To successfully apply accelerometers in wind turbine applications for load identification, the spectral and spatial characteristics of each excitation source must be understood so that the total acceleration measurement can be decomposed into contributions from each source. To demonstrate the decomposition of acceleration measurements in conjunction with load estimation methods, a flexible body model has been created with MSC.ADAMS{copyright} The benefit of using a simulation model as opposed to a physical experiment to examine the merits of acceleration-based load identification methods is that models of the structural dynamics and aerodynamics enable one to compare estimates of the deflection and loading with actual values. Realistic wind conditions are applied to the wind turbine and used to estimate the operational displacement and acceleration of the rotor. The per-revolution harmonics dominate the displacement and acceleration response. Turbulent wind produces broadband excitation that includes both the harmonics and modal vibrations, such as the tower modes. Power Spectral Density estimates of the acceleration along the span of the rotor blades indicate that the edge modes may be coupled to the second harmonic.

Abstract not provided.

We examine several conducting spheres moving through a magnetic field gradient. An analytical approximation is derived and an experiment is conducted to verify the analytical solution. The experiment is simulated as well to produce a numerical result. Both the low and high magnetic Reynolds number regimes are studied. Deformation of the sphere is noted in the high Reynolds number case. It is suggested that this deformation effect could be useful for designing or enhancing present protection systems against space debris.

Meaningful computational investigations of many solid mechanics problems require accurate characterization of material behavior through failure. A recent approach to fracture modeling has combined the partition of unity finite element method (PUFEM) with cohesive zone models. Extension of the PUFEM to address crack propagation is often referred to as the extended finite element method (XFEM). In the PUFEM, the displacement field is enriched to improve the local approximation. Most XFEM studies have used simplified enrichment functions (e.g., generalized Heaviside functions) to represent the strong discontinuity but have lacked an analytical basis to represent the displacement gradients in the vicinity of the cohesive crack. As such, the mesh had to be sufficiently fine for the FEM basis functions to capture these gradients.In this study enrichment functions based upon two analytical investigations of the cohesive crack problem are examined. These functions have the potential of representing displacement gradients in the vicinity of the cohesive crack with a relatively coarse mesh and allow the crack to incrementally advance across each element. Key aspects of the corresponding numerical formulation are summarized. Analysis results for simple model problems are presented to evaluate if quasi-static crack propagation can be accurately followed with the proposed formulation. A standard finite element solution with interface elements is used to provide the accurate reference solution, so the model problems are limited to a straight, mode I crack in plane stress. Except for the cohesive zone, the material model for the problems is homogenous, isotropic linear elasticity. The effects of mesh refinement, mesh orientation, and enrichment schemes that enrich a larger region around the cohesive crack are considered in the study. Propagation of the cohesive zone tip and crack tip, time variation of the cohesive zone length, and crack profiles are presented. The analysis results indicate that the enrichment functions based upon the asymptotic solutions can accurately track the cohesive crack propagation independent of mesh orientation. Example problems incorporating enrichment functions for mode II kinematics are also presented. The results yield acceptable crack paths compared with experimental studies. The applicability of the enrichment functions to problems with anisotropy, large strains, and inelasticity is the subject of ongoing studies. Preliminary results for a contrived orthotropic elastic material reflect a decrease in accuracy with increased orthotropy but do not preclude their application to this class of problems.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Even after decades of research, Li-ion cells still lack thermal stability. A number of approaches, including adding fire retardants or fluoro compounds to the electrolyte to mitigate fire, have been investigated. These additives improved the thermal stability of the cells (only marginally) but not enough for use in transportation applications. Recent investigations indicate that hydrofluoro-ethers are promising as nonflammable additives1. We describe here the results of our studies on electrolytes containing the hydrofluoro-ethers in cells fabricated at Sandia. In particular, we are investigating two solvents as nonflammable additives. These are: (1) 2-trifluoromethyl-3-methoxyperfluoropentane {l_brace}TMMP{r_brace} and (2) 2-trifluoro-2-fluoro-3-difluoropropoxy-3-difluoro-4-fluoro-5-trifluoropentane {l_brace}TPTP{r_brace}. These electrolytes not only have good thermal stability compared to the conventional electrolytes but respectable ionic conductivity. Sandia made 18650 cells successfully completed the formational cycle. The impedance behavior is typical of Li-ion cells.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

The total peak radiated power of the Department of Energy Mark II container tag was measured in the electromagnetic reverberation chamber facility at Sandia National Laboratories. The tag's radio frequency content was also evaluated for possible emissions outside the intentional transmit frequency band. No spurious emissions of any significance were found, and the radiated power conformed to the manufacturer's specifications.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

This talk discusses the unique demands that informatics applications, particularly graph-theoretic applications, place on computer systems. These applications tend to pose significant data movement challenges for conventional systems. Worse, underlying technology trends are moving computers to cost-driven optimization points that exacerbate the problem. The X-caliber architecture is an economically viable counter-example to conventional architectures based on the integration of innovative technologies that support the data movement requirements of large-scale informatics applications. This talk will discuss the technology drivers and architectural features of the platform, and present analysis showing the benefits for informatics applications, as well as our traditional science and engineering HPC applications.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Multiscale multiphysics problems arise in a host of application areas of significant relevance to DOE, including electrical storage systems (membranes and electrodes in fuel cells, batteries, and ultracapacitors), water surety, chemical analysis and detection systems, and surface catalysis. Multiscale methods aim to provide detailed physical insight into these complex systems by incorporating coupled effects of relevant phenomena on all scales. However, many sources of uncertainty and modeling inaccuracies hamper the predictive fidelity of multiscale multiphysics simulations. These include parametric and model uncertainties in the models on all scales, and errors associated with coupling, or information transfer, across scales/physics. This presentation introduces our work on the development of uncertainty quantification methods for spatially decomposed atomistic-to-continuum (A2C) multiscale simulations. The key thrusts of this research effort are: inference of uncertain parameters or observables from experimental or simulation data; propagation of uncertainty through particle models; propagation of uncertainty through continuum models; propagation of information and uncertainty across model/scale interfaces; and numerical and computational analysis and control. To enable the bidirectional coupling between the atomistic and continuum simulations, a general formulation has been developed for the characterization of sampling noise due to intrinsic variability in particle simulations, and for the propagation of both this sampling noise and parametric uncertainties through coupled A2C multiscale simulations. Simplified tests of noise quantification in particle computations are conducted through Bayesian inference of diffusion rates in an idealized isothermal binary material system. A proof of concept is finally presented based on application of the present formulation to the propagation of uncertainties in a model plane Couette flow, where the near wall region is handled with molecular dynamics while the bulk region is handled with continuum methods.

Abstract not provided.

There is considerable interest in achieving a 1000 fold increase in supercomputing power in the next decade, but the challenges are formidable. In this paper, the authors discuss some of the driving science and security applications that require Exascale computing (a million, trillion operations per second). Key architectural challenges include power, memory, interconnection networks and resilience. The paper summarizes ongoing research aimed at overcoming these hurdles. Topics of interest are architecture aware and scalable algorithms, system simulation, 3D integration, new approaches to system-directed resilience and new benchmarks. Although significant progress is being made, a broader international program is needed.

An electromagnetic analysis is performed on the ITER shield modules under different plasma-disruption scenarios using the OPERA-3d software. The models considered include the baseline design as provided by the International Organization and an enhanced design that includes the more realistic geometrical features of a shield module. The modeling procedure is explained, electromagnetic torques are presented, and results of the modeling are discussed. © 2010 IEEE.

We use low-energy electron microscopy to investigate how graphene is removed from Ru(0001) and Ir(111) by reaction with oxygen. We find two mechanisms on Ru(0001). At short times, oxygen reacts with carbon monomers on the surrounding Ru surface, decreasing their concentration below the equilibrium value. This undersaturation causes a flux of carbon from graphene to the monomer gas. In this initial mechanism, graphene is etched at a rate that is given precisely by the same nonlinear dependence on carbon monomer concentration that governs growth. Thus, during both growth and etching, carbon attaches and detaches to graphene as clusters of several carbon atoms. At later times, etching accelerates. We present evidence that this process involves intercalated oxygen, which destabilizes graphene. On Ir, this mechanism creates observable holes. It also occurs mostly quickly near wrinkles in the graphene islands, depends on the orientation of the graphene with respect to the Ir substrate, and, in contrast to the first mechanism, can increase the density of carbon monomers. We also observe that both layers of bilayer graphene islands on Ir etch together, not sequentially. © 2010 American Chemical Society.

Control of the polarization fields is the most important parameter in designing III-nitride thin-film devices, and herein we show that the polarization fields may be equally, if not more, important in devising III-nitride nanowire devices. One common approach to produce III-nitride nanowires is via a vaporliquidsolid approach that, in general, yields nanowires with the major (growth) axis in the (11̄20) direction. The cross section of this wire is an isosceles triangle with two {1̄101} facets and one {0001} facet. In this work, we analyze the polarization fields that arise in two distinct sets of crystal planes that can manifest in this triangular nanowire geometry: (0001), (1̄10̄1), (̄110̄ 1) or (000̄1), (1̄101), (̄1101). Calculations show that the polarization field at the {0001} facet is much larger than at the two opposing {1̄101} facets, although the sign of the field at each facet has a complicated dependence on the orientation and structure of the nanowire. An undoped nanowire transistor was fabricated that displayed p-type operation based solely on polarization-induced hole carriers at the (000̄1) AlGaN/GaN interface, consistent with our field calculations. © 2010 IOP Publishing Ltd.

We present a material frame formulation analogous to the spatial frame formulation developed by Hardy, whereby expressions for continuum mechanical variables such as stress and heat flux are derived from atomic-scale quantities intrinsic to molecular simulation. This formulation is ideally suited for developing an atomistic-to-continuum correspondence for solid mechanics problems. We derive expressions for the first Piola-Kirchhoff (P-K) stress tensor and the material frame heat flux vector directly from the momentum and energy balances using localization functions in a reference configuration. The resulting P-K stress tensor, unlike the Cauchy expression, has no explicit kinetic contribution. The referential heat flux vector likewise lacks the kinetic contribution appearing in its spatial frame counterpart. Using a proof for a special case and molecular dynamics simulations, we show that our P-K stress expression nonetheless represents a full measure of stress that is consistent with both the system virial and the Cauchy stress expression developed by Hardy. We also present an expanded formulation to define continuum variables from micromorphic continuum theory, which is suitable for the analysis of materials represented by directional bonding at the atomic scale. © 2009 Elsevier Inc.

The shape-memory polymer performance of urethane foams compressed under a variety of conditions was characterized. The foams were water-blown thermosets with a closed-cell structure and ranged in density from about 0.25 to 0.75 g/cm3. Compressive deformations were carried out over a range of strain levels, temperatures, and lateral constraints. Recovery stresses measured between fixed platens were as high as 4 MPa. Recovery strains, measured against loads up to 0.13 MPa, demonstrated the effects of various parameters. The results suggest that compression near the foam glass-transition temperature provided optimal performance. Foams with densities of about 0.5 g/cc and compressed 50% provided a useful balance (time, strain, and load) in the recovery performance. © 2009 Wiley Periodicals, Inc.

Sometimes a larger dataset needs to be reduced to just a few points, and it is desirable that these points be representative of the whole dataset. If the future uses of these points are not fully specified in advance, standard decision-theoretic approaches will not work. We present here methodology for choosing a small representative sample based on a mixture modeling approach. © 2010 Springer Science+Business Media, LLC.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Predicting the response of energetic materials during accidents, such as fire, is important for high consequence safety analysis. We hypothesize that responses of ener-getic materials before and after ignition depend on factors that cause thermal and chemi-cal damage. We have previously correlated violence from PETN to the extent of decom-position at ignition, determined as the time when the maximum Damkoehler number ex-ceeds a threshold value. We seek to understand if our method of violence correlation ap-plies universally to other explosive starting with RDX.

Abstract not provided.

The image created in reflected light DIC can often be interpreted as a true three-dimensional representation of the surface geometry, provided a clear distinction can be realized between raised and lowered regions in the specimen. It may be helpful if our definition of saliency embraces work on the human visual system (HVS) as well as the more abstract work on saliency, as it is certain that understanding by humans will always stand between recording of a useful signal from all manner of sensors and so-called actionable intelligence. A DARPA/DSO program lays down this requirement in a current program (Kruse 2010): The vision for the Neurotechnology for Intelligence Analysts (NIA) Program is to revolutionize the way that analysts handle intelligence imagery, increasing both the throughput of imagery to the analyst and overall accuracy of the assessments. Current computer-based target detection capabilities cannot process vast volumes of imagery with the speed, flexibility, and precision of the human visual system.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

The generation of all-hexahedral finite element meshes has been an area of ongoing research for the past two decades and remains an open problem. Unconstrained plastering is a new method for generating all-hexahedral finite element meshes on arbitrary volumetric geometries. Starting from an unmeshed volume boundary, unconstrained plastering generates the interior mesh topology without the constraints of a pre-defined boundary mesh. Using advancing fronts, unconstrained plastering forms partially defined hexahedral dual sheets by decomposing the geometry into simple shapes, each of which can be meshed with simple meshing primitives. By breaking from the tradition of previous advancing-front algorithms, which start from pre-meshed boundary surfaces, unconstrained plastering demonstrates that for the tested geometries, high quality, boundary aligned, orientation insensitive, all-hexahedral meshes can be generated automatically without pre-meshing the boundary. Examples are given for meshes from both solid mechanics and geotechnical applications.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

The objective of this project is to investigate the complex fracture of ice and understand its role within larger ice sheet simulations and global climate change. At the present time, ice fracture is not explicitly considered within ice sheet models due in part to large computational costs associated with the accurate modeling of this complex phenomena. However, fracture not only plays an extremely important role in regional behavior but also influences ice dynamics over much larger zones in ways that are currently not well understood. Dramatic illustrations of fracture-induced phenomena most notably include the recent collapse of ice shelves in Antarctica (e.g. partial collapse of the Wilkins shelf in March of 2008 and the diminishing extent of the Larsen B shelf from 1998 to 2002). Other fracture examples include ice calving (fracture of icebergs) which is presently approximated in simplistic ways within ice sheet models, and the draining of supraglacial lakes through a complex network of cracks, a so called ice sheet plumbing system, that is believed to cause accelerated ice sheet flows due essentially to lubrication of the contact surface with the ground. These dramatic changes are emblematic of the ongoing change in the Earth's polar regions and highlight the important role of fracturing ice. To model ice fracture, a simulation capability will be designed centered around extended finite elements and solved by specialized multigrid methods on parallel computers. In addition, appropriate dynamic load balancing techniques will be employed to ensure an approximate equal amount of work for each processor.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Past experimental efforts to improve CZT crystals for gamma spectrometer applications have been focused on reducing micron-scale defects such as tellurium inclusions and precipitates. While these micron-scale defects are important, experiments have shown that the micron-scale variations in transport can be caused by the formation and aggregation of atomic-scale defects such as dislocations and point defect clusters. Moreover, dislocation cells have been found to act as nucleation sites that cause the formation of large precipitates. To better solve the uniformity problem of CZT, atomic-scale defects must be understood and controlled. To this end, we have begun to develop an atomistic model that can be used to reveal the effects of small-scale defects and to guide experiments for reducing both atomic- and micron-scale (tellurium inclusions and precipitates) defects. Our model will be based upon a bond order potential (BOP) to enable large-scale molecular dynamics simulations of material structures at a high-fidelity level that was not possible with alternative methods. To establish how BOP improves over existing approaches, we report here our recent work on the assessment of two representative literature CdTe interatomic potentials that are currently widely used: the Stillinger-Weber (SW) potential and the Tersoff-Rockett (TR) potential. Careful examinations of phases, defects, and surfaces of the CdTe system were performed. We began our study by using both potentials to evaluate the lattice constants and cohesive energies of various Cd, Te, and CdTe phases including dimer, trimer, chain, square, rhomboid, tetrahedron, diamond-cubic (dc), simple-cubic (sc), body-centered-cubic (bcc), face-centered cubic (fcc), hexagonal-close-packed (hcp), graphite-sheet, A8, zinc-blende (zb), wurtzite (wz), NaCl, CsCl, etc. We then compared the results with our calculations using the density functional theory (DFT) quantum mechanical method. We also evaluated the suitability of the two potentials to predict the surface reconstructions and surface energies, various defect configurations and defect energies (interstitials and voids), elastic constants, and melting temperatures of different phases. We found that both potentials predicted incorrect energy trends as compared with those predicted by the DFT method. Most seriously, both potentials predicted incorrect lowest energy phases. These studies clearly showed that the existing potentials are not sufficient for correctly predicting the charge transport properties of CdTe demonstrating the need for a new potential. We anticipate that our BOP method will overcome this problem and will accelerate the discovery of a synthesis approach to produce improved CZT crystals.

The development of more reliable scintillator materials can significantly advance the gamma-ray detection technology. Scintillator materials such as lanthanum halides (e.g., LaBr{sub 3}, CsBr{sub 3}), elpasolites (e.g., Cs{sub 2}LiLaBr{sub 6}, Cs{sub 2}NaLaBr{sub 6}, and Cs{sub 2}LiLaI{sub 6}), and alkali halides (e.g., CsI, NaI) are extremely brittle. The fracture of the materials is often a problem causing the failure of the devices. Lanthanum halides typically have a hexagonal crystal structure. These materials have highly anisotropic thermal and mechanical properties, and therefore they are likely to fracture under cyclic thermal and mechanical loading conditions. For example, fracture of lanthanum halides is known to occur in the field. Fracture during synthesis also complicates the growth of large lanthanum halide single crystals needed for sensitive radiation detection, and accounts for the high production cost of these materials. Elpasolites can have both cubic and non-cubic crystal structures depending on the constituent elements and composition of the compounds. This provides an opportunity to design cubic elpasolites with more isotropic properties and therefore improved mechanical performances. However, the design of an optimized cubic elpasolite crystal remains elusive because there is a tremendous number of possible elpasolites and the design criterion for cubic crystals is not clear. Alkali halides have cubic crystal structures. Consequently, large CsI and NaI crystals have been grown and used in devices. However, these materials suffer from an aging problem, i.e., the properties decay rapidly over time especially under harsh environment. Unfortunately, the fundamental mechanisms of this aging have not been understood and the path to improve the alkali halide-based scintillators is not developed. Clearly, improved scintillator materials can be achieved via strengthened/toughened lanthanum halides, optimized cubic elpasolites, or new alkali halide-based crystals that are more resistant to aging. Without a fundamental understanding of the atomic origins of the mechanical and the thermodynamic properties of materials, past experimental efforts to develop improved scintillator materials have been prolonged. Here we report our recent progress on the development of atomistic models that can be used to accelerate the discovery of new scintillator materials with improved properties. First, we have developed a novel embedded-ion method interatomic potential approach that analytically addresses the variable charge interactions between atoms in ionic compound material systems. Based on this potential, molecular dynamics simulations have been used to study the mechanical properties of LaBr3 including slip systems, dislocation core structures, and material strength. We have also developed an atomistic model that can already be used to predict crystal structures and to derive crystal stability rules for alkali halides. This model is under further development for prediction of crystal structures of elpasolites. These efforts will facilitate the design of better scintillator materials.

The ductile failure in metals has long been associated with void nucleation, growth and coalescence. Many micromechanics-based damage models were developed to study the effects of the voids sizes, shape and orientation to the nucleation, growth and coalescence of voids. However, the experimental methods to quantitatively validate these models were lacking. This paper is aimed to experimentally investigate at the microscale and nanoscale the effects of the shapes, sizes, orientation and density to the nucleation, growth and coalescence of voids and their relation to the ductility of the metal. In this work, notched tensile specimens with various radii were designed along different orientations. These specimens were tensile loaded up to different percentage of ultimate failure strain. The deformed specimens were then sectioned both along and perpendicular to the loading direction to microscopically study the voids size, shape and density. On the other hand, microtensile specimens were made out of these already deformed specimens. Using the advanced imaging capabilities of AFM and SEM combined with in-situ loading, the growth and coalescence of voids were in-situ studied at the microscale and nanoscale.

Abstract not provided.

Abstract not provided.

Deformation bands in high porosity sandstone are an important geological feature for geologists and petroleum engineers; however, their formation is not fully understood. Axisymmetric compression, the common test for this material, is not sufficient to fully evaluate localization criteria. This study seeks to investigate the influence of the second principal stress on the failure and the formation of deformation bands in Castlegate sandstone. Experimental results from tests run in the axisymmetric compression stress state, as well as a stress state between axisymmetric compression and pure shear will be presented. Samples are tested using a custom triaxial testing rig at Sandia National Laboratories capable of applying stresses up to 400 MPa. Acoustic emissions are used to locate deformation bands should they not be visible on the specimen exterior. It is suspected that the second invariant of stress has a strong contribution to the failure mode and band formation. These results could have significant bearing on petroleum extraction as well as carbon dioxide sequestration.