Publications

The FY17Q4 milestone of the ECP/VTK-m project includes the completion of a key-reduce scheduling mechanism, a spatial division algorithm, an algorithm for basic particle advection, and the computation of smoothed surface normals. With the completion of this milestone, we are able to, respectively, more easily group like elements (a common visualization algorithm operation), provide the fundamentals for geometric search structures, provide the fundamentals for many flow visualization algorithms, and provide more realistic rendering of surfaces approximated with facets.

The former Nalu interior heterogeneous algorithm design, which was originally designed to manage matrix assembly operations over all elemental topology types, has been modified to operate over homogeneous collections of mesh entities. This newly templated kernel design allows for removal of workset variable resize operations that were formerly required at each loop over a Sierra ToolKit (STK) bucket (nominally, 512 entities in size). Extensive usage of the Standard Template Library (STL) std::vector has been removed in favor of intrinsic Kokkos memory views. In this milestone effort, the transition to Kokkos as the underlying infrastructure to support performance and portability on many-core architectures has been deployed for key matrix algorithmic kernels. A unit-test driven design effort has developed a homogeneous entity algorithm that employs a team-based thread parallelism construct. The STK Single Instruction Multiple Data (SIMD) infrastructure is used to interleave data for improved vectorization. The collective algorithm design, which allows for concurrent threading and SIMD management, has been deployed for the core low-Mach element- based algorithm. Several tests to ascertain SIMD performance on Intel KNL and Haswell architectures have been carried out. The performance test matrix includes evaluation of both low- and higher-order methods. The higher-order low-Mach methodology builds on polynomial promotion of the core low-order control volume nite element method (CVFEM). Performance testing of the Kokkos-view/SIMD design indicates low-order matrix assembly kernel speed-up ranging between two and four times depending on mesh loading and node count. Better speedups are observed for higher-order meshes (currently only P=2 has been tested) especially on KNL. The increased workload per element on higher-order meshes bene ts from the wide SIMD width on KNL machines. Combining multiple threads with SIMD on KNL achieves a 4.6x speedup over the baseline, with assembly timings faster than that observed on Haswell architecture. The computational workload of higher-order meshes, therefore, seems ideally suited for the many-core architecture and justi es further exploration of higher-order on NGP platforms. A Trilinos/Tpetra-based multi-threaded GMRES preconditioned by symmetric Gauss Seidel (SGS) represents the core solver infrastructure for the low-Mach advection/diffusion implicit solves. The threaded solver stack has been tested on small problems on NREL's Peregrine system using the newly developed and deployed Kokkos-view/SIMD kernels. fforts are underway to deploy the Tpetra-based solver stack on NERSC Cori system to benchmark its performance at scale on KNL machines.

Materials designed for nuclear reactors undergo microstructural changes resulting from a combination of several environmental factors, including neutron irradiation damage, gas accumulation and elevated temperatures. Typical ion beam irradiation experiments designed for simulating a neutron irradiation environment involve irradiating the sample with a single ion beam and subsequent characterization of the resulting microstructure, often by transmission electron microscopy (TEM). This method does not allow for examination of microstructural effects due to simultaneous gas accumulation and displacement cascade damage, which occurs in a reactor. Sandia's in situ ion irradiation TEM (I3TEM) offers the unique ability to observe microstructural changes due to irradiation damage caused by concurrent multi-beam ion irradiation in real time. This allows for time-dependent microstructure analysis. A plethora of additional in situ stages can be coupled with these experiments, e.g.; for more accurately simulating defect kinetics at elevated reactor temperatures. This work outlines experiments showing synergistic effects in Au using in situion irradiation with various combinations of helium, deuterium and Au ions, as well as some initial work on materials utilized in tritium-producing burnable absorber rods (TPBARs): zirconium alloys and LiAlO2.

In this paper we develop a fully-retarded, dipole approximation model to estimate the effective polarizabilities of a dimer made of dielectric resonators. They are computed from the polarizabilities of the two resonators composing the dimer. We analyze the situation of full-cubes as well as split-cubes, which have been shown to exhibit overlapping electric and magnetic resonances. We compare the effective dimer polarizabilities to ones retrieved via full-wave simulations as well as ones computed via a quasi-static, dipole approximation. We observe good agreement between the fully-retarded solution and the full-wave results, whereas the quasi-static approximation is less accurate for the problem at hand. The developed model can be used to predict the electric and magnetic resonances of a dimer under parallel or orthogonal (to the dimer axis) excitation. This is particularly helpful when interested in locating frequencies at which the dimer will emit directional radiation.

Randomized benchmarking (RB) is widely used to measure an error rate of a set of quantum gates, by performing random circuits that would do nothing if the gates were perfect. In the limit of no finite-sampling error, the exponential decay rate of the observable survival probabilities, versus circuit length, yields a single error metric r. For Clifford gates with arbitrary small errors described by process matrices, r was believed to reliably correspond to the mean, over all Clifford gates, of the average gate infidelity between the imperfect gates and their ideal counterparts. We show that this quantity is not a well-defined property of a physical gate set. It depends on the representations used for the imperfect and ideal gates, and the variant typically computed in the literature can differ from r by orders of magnitude. We present new theories of the RB decay that are accurate for all small errors describable by process matrices, and show that the RB decay curve is a simple exponential for all such errors. These theories allow explicit computation of the error rate that RB measures (r), but as far as we can tell it does not correspond to the infidelity of a physically allowed (completely positive) representation of the imperfect gates.

The following discussion contains a high-level description of methods used to implement software for data processing. It describes the required directory structures and file handling required to use Excel's Visual Basic for Applications programming language and how to identify shot, test and capture types to appropriately process data. It also describes how to interface with the software.

Calibration of terrestrial ecosystem models is important but challenging. Bayesian inference implemented by Markov chain Monte Carlo (MCMC) sampling provides a comprehensive framework to estimate model parameters and associated uncertainties using their posterior distributions. The effectiveness and efficiency of the method strongly depend on the MCMC algorithm used. In this work, a differential evolution adaptive Metropolis (DREAM) algorithm is used to estimate posterior distributions of 21 parameters for the data assimilation linked ecosystem carbon (DALEC) model using 14 years of daily net ecosystem exchange data collected at the Harvard Forest Environmental Measurement Site eddy-flux tower. The calibration of DREAM results in a better model fit and predictive performance compared to the popular adaptive Metropolis (AM) scheme. Moreover, DREAM indicates that two parameters controlling autumn phenology have multiple modes in their posterior distributions while AM only identifies one mode. The application suggests that DREAM is very suitable to calibrate complex terrestrial ecosystem models, where the uncertain parameter size is usually large and existence of local optima is always a concern. In addition, this effort justifies the assumptions of the error model used in Bayesian calibration according to the residual analysis. The result indicates that a heteroscedastic, correlated, Gaussian error model is appropriate for the problem, and the consequent constructed likelihood function can alleviate the underestimation of parameter uncertainty that is usually caused by using uncorrelated error models.

Reducing defects in InGaN films deposited on GaN substrates has been critical to fill the “green” gap for solid-state lighting applications. To enable researchers to use molecular dynamics vapor deposition simulations to explores ways to reduce defects in InGaN films, we have developed and characterized a Stillinger-Weber potential for InGaN. We show that this potential reproduces the experimental atomic volume, cohesive energy, and bulk modulus of the equilibrium wurtzite / zinc-blende phases of both InN and GaN. Most importantly, the potential captures the stability of the correct phase of InGaN compounds against a variety of other elemental, alloy, and compound configurations. Lastly, this is validated by the potential’s ability to predict crystalline growth of stoichiometric wurtzite and zinc-blende In_xGa_1-xN compounds during vapor deposition simulations where adatoms are randomly injected to the growth surface.

Using a high-electron-mobility cadmium oxide perfect absorber and intraband optical pumping, we experimentally demonstrate a reflective polarizer with a polarization extinction ratio of 91 that can be switched on and off within 800 fs.

Structure and dynamics of melts of copolymers with an ABCBA topology, where C is an ionizable block, have been studied by fully atomistic molecular dynamics (MD) simulations. Introducing an ionizable block for functionality adds a significant element to the coupled set of interactions that determine the structure and dynamics of the macromolecule. The polymer consists of a randomly sulfonated polystyrene C block tethered to a flexible poly(ethylene-r-propylene) bridge B and end-capped with poly(tert-butylstyrene) A. The chemical structure and topology of these polymers constitute a model for incorporation of ionic blocks within a framework that provides tactility and mechanical stability. Here we resolve the structure and dynamics of a structured polymer on the nanoscale constrained by ionic clusters. We find that the melts form intertwined networks of the A and C blocks independent of the degree of sulfonation of the C block with no long-range order. The cluster cohesiveness and morphology affect both macroscopic translational motion and segmental dynamics of all the blocks.

SNL has a combination of experimental facilities, nuclear engineering, nuclear security, severe nuclear accidents, and nuclear safeguards expertise that can enable significant progress towards molten salts and fuels for Molten Salt Reactors (MSRs). The following areas and opportunities are discussed in more detail in this white paper.

Safety-focused risk analysis and assessment approaches struggle to adequately include malicious, deliberate acts against the nuclear power industry's fissile and waste material, infrastructure, and facilities. Further, existing methods do not adequately address non- proliferation issues. Treating safety, security, and safeguards concerns independently is inefficient because, at best, it may not take explicit advantage of measures that provide benefits against multiple risk domains, and, at worst, it may lead to implementations that increase overall risk due to incompatibilities. What is needed is an integrated safety, security and safeguards risk (or "3SR") framework for describing and assessing nuclear power risks that can enable direct trade-offs and interactions in order to inform risk management processes — a potential paradigm shift in risk analysis and management. These proceedings of the Sandia ePRA Workshop (held August 22-23, 2017) are an attempt to begin the discussions and deliberations to extend and augment safety focused risk assessment approaches to include security concerns and begin moving towards a 3S Risk approach. Safeguards concerns were not included in this initial workshop and are left to future efforts.

The InAs/InAs_1-x Sb_x superlattice system distinctly differs from two well-studied superlattice systems GaAs/AlAs and InAs/GaSb in terms of electronic band alignment, common elements at the interface, and phonon spectrum overlapping of the constituents. This fact leads to the unique electronic and vibrational properties of the InAs/InAs_1-xSb_x system when compared to the other two systems. Here in this work, we report a polarized Raman study of the vibrational properties of the InAs/InAs_1-x Sb_x superlattices (SLs) as well as selected InAs_1-xSb_x alloys, all grown on GaSb substrates by either MBE or metalorganic chemical vapor deposition (MOCVD) from both the growth surface and cleaved edge. In the SL, from the (001) backscattering geometry, an InAs-like longitudinal optical (LO) mode is observed as the primary feature, and its intensity is found to increase with increasing Sb composition. From the (110) cleaved-edge backscattering geometry, an InAs-like transverse optical (TO) mode is observed as the main feature in two cross-polarization configurations, but an additional InAs-like “forbidden” LO mode is observed in two parallel-polarization configurations. The InAs_1-xSb_x alloys lattice matched to the substrate ( x_Sb ~ 0.09) grown by MBE are also found to exhibit the forbidden LO mode, implying the existence of some unexpected [001] modulation. However, the strained samples (x_Sb~ 0.35) grown by MOCVD are found to behave like a disordered alloy. The primary conclusions are (1) the InAs-like LO or TO mode can be either a confined or quasiconfined mode in the InAs layers of the SL or extended mode of the whole structure depending on the Sb composition. (2) InAs/InAs_1-xSb_x and InAs/GaSb SLs exhibit significantly different behaviors in the cleaved-edge geometry but qualitatively similar in the (001) geometry. (3) The appearance of the forbidden LO-like mode is a universal signature for SLs and bulk systems resulting from the mixing of phonon modes due to structural modulation or symmetry reduction.

With the increased scale expected on future leadership-class systems, detailed information about the resource usage and performance of MPI message matching provides important insights into how to maintain application performance on next-generation systems. However, obtaining MPI message matching performance data is often not possible without significant effort. A common approach is to instrument an MPI implementation to collect relevant statistics. While this approach can provide important data, collecting matching data at runtime perturbs the application’s execution, including its matching performance, and is highly dependent on the MPI library’s matchlist implementation. In this paper, we introduce a trace-based simulation approach to obtain detailed MPI message matching performance data for MPI applications without perturbing their execution. Using a number of key parallel workloads, we demonstrate that this simulator approach can rapidly and accurately characterize matching behavior. Specifically, we use our simulator to collect several important statistics about the operation of the MPI posted and unexpected queues. For example, we present data about search lengths and the duration that messages spend in the queues waiting to be matched. Data gathered using this simulation-based approach have significant potential to aid hardware designers in determining resource allocation for MPI matching functions and provide application and middleware developers with insight into the scalability issues associated with MPI message matching.

Here, we present a low resistance, straightforward planar ohmic contact for Al_0.45Ga_0.55N/Al_0.3Ga_0.7N high electron mobility transistors. Five metal stacks (a/Al/b/Au; a = Ti, Zr, V, Nb/Ti; b = Ni, Mo, V) were evaluated at three individual annealing temperatures (850, 900, and 950°C). The Ti/Al/Ni/Au achieved the lowest specific contact resistance at a 900°C anneal temperature. Transmission electron microscopy analysis revealed a metal-semiconductor interface of Ti-Al-Au for an ohmic (900°C anneal) and a Schottky (850°C anneal) Ti/Al/Ni/Au stack. HEMTs were fabricated using the optimized recipe with resulting contacts that had room-temperature specific contact resistances of ρ_c = 2.5 × 10^-5 Ω cm², sheet resistances of R_SH = 3.9 kΩ/$\blacksquare$, and maximum current densities of 75 mA/mm (at VGATE of 2 V). Electrical measurements from -50 to 200°C had decreasing specific contact resistance and increasing sheet resistance, with increasing temperature. These contacts enabled state-of-the-art performance of Al_0.45Ga_0.55N/Al_0.3Ga_0.7N HEMTs.

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Fuel Cycle Technology (OFCT) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and high level nuclear waste (HLW). Two high priorities for SFWST disposal R&D are design concept development and disposal system modeling (DOE 2011, Table 6). These priorities are directly addressed in the SFWST Generic Disposal Systems Analysis (GDSA) work package, which is charged with developing a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media (e.g., salt, granite, shale, and deep borehole disposal).

Aggregating millions of hardware components to construct an exascale computing platform will pose significant resilience challenges. In addition to slowdowns associated with detected errors, silent errors are likely to further degrade application performance. Moreover, silent data corruption (SDC) has the potential to undermine the integrity of the results produced by important scientific applications.In this paper, we propose an application-independent mechanism to efficiently detect and correct SDC in read-mostly memory, where SDC may be most likely to occur. We use memory protection mechanisms to maintain compressed backups of application memory. We detect SDC by identifying changes in memory contents that occur without explicit write operations. We demonstrate that, for several applications, our approach can potentially protect a significant fraction of application memory pages from SDC with modest overheads. Moreover, our proposed technique can be straightforwardly combined with many other approaches to provide a significant bulwark against SDC.

While large-scale simulations have been the hallmark of the High Performance Computing (HPC) community for decades, Large Scale Data Analytics (LSDA) workloads are gaining attention within the scientific community not only as a processing component to large HPC simulations, but also as standalone scientific tools for knowledge discovery. With the path towards Exascale, new HPC runtime systems are also emerging in a way that differs from classical distributed computing models. However, system software for such capabilities on the latest extreme-scale DOE supercomputing needs to be enhanced to more appropriately support these types of emerging software ecosystems.In this paper, we propose the use of Virtual Clusters on advanced supercomputing resources to enable systems to support not only HPC workloads, but also emerging big data stacks. Specifically, we have deployed the KVM hypervisor within Cray's Compute Node Linux on a XC-series supercomputer testbed. We also use libvirt and QEMU to manage and provision VMs directly on compute nodes, leveraging Ethernet-over-Aries network emulation. To our knowledge, this is the first known use of KVM on a true MPP supercomputer. We investigate the overhead our solution using HPC benchmarks, both evaluating single-node performance as well as weak scaling of a 32-node virtual cluster. Overall, we find single node performance of our solution using KVM on a Cray is very efficient with near-native performance. However overhead increases by up to 20% as virtual cluster size increases, due to limitations of the Ethernet-over-Aries bridged network. Furthermore, we deploy Apache Spark with large data analysis workloads in a Virtual Cluster, effectively demonstrating how diverse software ecosystems can be supported by High Performance Virtual Clusters.

Here, the injection of carbon dioxide (CO₂) into geological formations results in a chemical re-equilibration between the mineral assemblage and the pore fluid, with ensuing mineral dissolution and re-precipitation. Hence, target rock formations may exhibit changes of mechanical and petrophysical properties due to CO₂ exposure. We conducted batch reaction experiments with Entrada Sandstone and Summerville Siltstone exposed to de-ionized water and synthetic brine under reservoir pressure (9–10 MPa) and temperature (80°C) for up to four weeks. Samples originate from the Crystal Geyser field site, where a naturally occurring CO₂ seepage alters portions of these geologic formations. We conducted micro-scratch tests on rock samples without alteration, altered under laboratory conditions, and naturally altered over geologic time. Scratch toughness and hardness decrease as a function of exposure time and water salinity up to 52% in the case of Entrada and 87% in the case of Summerville after CO₂-induced alteration in the laboratory. Imaging of altered cores with SEM-EDS and X-ray microCT methods show dissolution of carbonate and silica cements and matrix accompanied by minor dissolution of Fe-oxides, clays, and other silicates. Parallel experiments using powdered samples confirm that dissolution of carbonate and silica are the primary reactions. The batch reaction experiments in the autoclave utilize a high fluid to rock volume ratio and represent an end member of possible alteration associated with CO₂ storage systems. These types of tests serve as a pre-screening tool to identify the susceptibility of rock facies to CO₂-related chemical-mechanical alteration during long-term CO₂ storage.

In high-performance computing systems, application performance and throughput are dependent on a complex interplay of hardware and software subsystems and variable workloads with competing resource demands. Data-driven insights into the potentially widespread scope and propagationof impact of events, such as faults and contention for shared resources, can be used to drive more effective use of resources, for improved root cause diagnosis, and for predicting performance impacts. We present work developing integrated capabilities for holistic monitoring and analysis to understand and characterize propagation of performance-degrading events. These characterizations can be used to determine and invoke mitigating responses by system administrators, applications, and system software.

Optimal design of a gas detection systems is challenging because of the numerous sources of uncertainty, including weather and environmental conditions, leak location and characteristics, and process conditions. Rigorous CFD simulations of dispersion scenarios combined with stochastic programming techniques have been successfully applied to the problem of optimal gas detector placement; however, rigorous treatment of sensor failure and nonuniform unavailability has received less attention. To improve reliability of the design, this paper proposes a problem formulation that explicitly considers nonuniform unavailabilities and all backup detection levels. The resulting sensor placement problem is a large-scale mixed-integer nonlinear programming (MINLP) problem that requires a tailored solution approach for efficient solution. We have developed a multitree method which depends on iteratively solving a sequence of upper-bounding master problems and lower-bounding subproblems. The tailored global solution strategy is tested on a real data problem and the encouraging numerical results indicate that our solution framework is promising in solving sensor placement problems. This study was selected for the special issue in JLPPI from the 2016 International Symposium of the MKO Process Safety Center.

Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium metal anodes for batteries with increased power densities. Nanoscale surface heterogeneities can be "hot spots" where anode passivation breaks down. Motivated by the observation of lithium dendrites in pores and grain boundaries in all-solid batteries, we examine lithium metal surfaces covered with Li2O and/or LiF thin films with grain boundaries in them. Electronic structure calculations show that at >0.25 V computed equilibrium overpotential Li2O grain boundaries with sufficiently large pores can accommodate Li0 atoms which aid e- leakage and passivation breakdown. Strain often accompanies Li insertion; applying an ∼1.7% strain already lowers the computed overpotential to 0.1 V. Lithium metal nanostructures as thin as 12 Å are thermodynamically favored inside cracks in Li2O films, becoming "incipient lithium filaments". LiF films are more resistant to lithium metal growth. The models used herein should in turn inform passivating strategies in all-solid-state batteries.

The recent discovery of excellent thermoelectric properties and topological surface states in SnTe-based compounds has attracted extensive attention in various research areas. Indium doped SnTe is of particular interest because, depending on the doping level, it can either generate resonant states in the bulk valence band leading to enhanced thermoelectric properties, or induce superconductivity that coexists with topological states. Here we report on the vapor deposition of In-doped SnTe nanowires and the study of their surface oxidation and thermoelectric properties. The nanowire growth is assisted by Au catalysts, and their morphologies vary as a function of substrate position and temperature. Transmission electron microscopy characterization reveals the formation of an amorphous surface in single crystalline nanowires. X-ray photoelectron spectroscopy studies suggest that the nanowire surface is composed of In2O3, SnO2, Te and TeO2 which can be readily removed by argon ion sputtering. Exposure of the cleaned nanowires to atmosphere leads to rapid oxidation of the surface within only one minute. Characterization of electrical conductivity σ, thermopower S, and thermal conductivity κ was performed on the same In-doped nanowire which shows suppressed σ and κ but enhanced S yielding an improved thermoelectric figure of merit ZT compared to the undoped SnTe.

This document describes the theoretical foundation of thermal analysis in Sierra Mechanics. The SIERRA Multimechanics Module: Aria, henceforth referred to as Aria for brevity, was developed at Sandia National Laboratories under the ASC program, and approximates linear and nonlinear continuum models of heat transfer. Aria uses the SIERRA Framework, which provides data management services commonly required by computational mechanics software, and facilitates the development of coupled, multi-mechanics applications for massively parallel computers. The mathematical models in Aria are based heavily on those of COYOTE, a well-established thermal analysis program that was also developed at Sandia and its ASC code predecessor, Calore. Aria, Calore and COYOTE share a significant body of numerical methods, which are described in detail by Reddy and Gartling. Throughout this document, the terms software and implementation are synonymous with the Aria thermal-fluid analysis computer program.

The SNL Sierra Mechanics code suite is designed to enable simulation of complex multiphysics scenarios. The code suite is composed of several specialized applications which can operate either in standalone mode or coupled with each other. Arpeggio is a supported utility that enables loose coupling of the various Sierra Mechanics applications by providing access to Framework services that facilitate the coupling. More importantly Arpeggio orchestrates the execution of applications that participate in the coupling. This document describes the various components of Arpeggio and their operability. The intent of the document is to provide a fast path for analysts interested in coupled applications via simple examples of its usage.

Cache has long been used to minimize the latency of main memory accesses by storing frequently used data near the processor. Processor performance depends on the underlying cache performance. Therefore, significant research has been done to identify the most crucial metrics of cache performance. Although the majority of research focuses on measuring cache hit rates and data movement as the primary cache performance metrics, cache utilization is significantly important. We investigate the application’s locality using cache utilization metrics. In addition, we present cache utilization and traditional cache performance metrics as the program progresses providing detailed insights into the dynamic application behavior on parallel applications from four benchmark suites running on multiple cores. We explore cache utilization for APEX, Mantevo, NAS, and PARSEC, mostly scientific benchmark suites. Our results indicate that 40% of the data bytes in a cache line are accessed at least once before line eviction. Also, on average a byte is accessed two times before the cache line is evicted for these applications. Moreover, we present runtime cache utilization, as well as, conventional performance metrics that illustrate a holistic understanding of cache behavior. To facilitate this research, we build a memory simulator incorporated into the Structural Simulation Toolkit (Rodrigues et al. in SIGMETRICS Perform Eval Rev 38(4):37–42, 2011). Finally, our results suggest that variable cache line size can result in better performance and can also conserve power.

We demonstrate a new route toward the integration and deterministic placement of quantum dots (QDs) within prepatterned nanostructures. Using standard electron-beam lithography (EBL) and inductively coupled plasma reactive-ion etching (ICP-RIE), we fabricate arrays of nanowires on a III-nitride platform. Next, we integrate QDs of controlled size within the prepatterned nanowires using a bandgap-selective, wet-etching technique: quantum-size-controlled photoelectrochemical (QSC-PEC) etching. Low-Temperature microphotoluminescence (μ-PL) measurements of individual nanowires reveal sharp spectral signatures, indicative of QD formation. Further, internal quantum efficiency (IQE) measurements reveal a near order of magnitude improvement in emitter efficiency following QSC-PEC etching. Finally, second-order cross-correlation (g(2)(0)) measurements of individual QDs directly confirm nonclassical, antibunching behavior. Our results illustrate an exciting approach toward the top-down integration of nonclassical light sources within nanophotonic platforms.

This report provides an update to Sassani et al. (2016) and includes: (1) an updated set of inputs (Sections 2.3) on various additional waste forms (WF) covering both DOE-managed spent nuclear fuel (SNF) and DOE-managed (as) high-level waste (HLW) for use in the inventory represented in the geologic disposal safety analyses (GDSA); (2) summaries of evaluations initiated to refine specific characteristics of particular WF for future use (Section 2.4); (3) updated development status of the Online Waste Library (OWL) database (Section 3.1.2) and an updated user guide to OWL (Section 3.1.3); and (4) status updates (Section 3.2) for the OWL inventory content, data entry checking process, and external OWL BETA testing initiated in fiscal year 2017.

Construction of a test problem that quantitatively tests the effectiveness and robustness of the many features and capabilities that a comprehensive E2E UQ framework should have is very challenging. Accordingly, this report illustrates many of the considerations and numerical investigations that went into the construction of the Sandia Cantilever Beam End-to-End UQ test problem.

We present a study of an electrically modulated nonlinear metamaterial consisting of an array of split-ring resonators fabricated on n-type gallium arsenide. The resonant metamaterial nonlinearity appears as an intensity-dependent transmission minimum at terahertz frequencies and arises from the interaction between local electric fields in the split-ring resonator (SRR) capacitive gaps and charge carriers in the n-type substrate. We investigate the active tuning range of the metamaterial device as the incident terahertz field intensity is increased and conversely the effect of an applied DC bias on the terahertz field-induced nonlinear modulation of the metamaterial response. Applying a DC bias to the metamaterial sample alters the nonlinear response and reduces the net nonlinear modulation. Similarly, increasing the incident terahertz field intensity decreases the net modulation induced by an applied DC bias. We interpret these results in terms of DC and terahertz-field-assisted carrier acceleration, scattering, and multiplication processes, highlighting the unique nature of this DC-field modulated terahertz nonlinearity.

A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm−1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

Gautier et al. (2014) recently published their determination of hydromagnesite solubility constant and hydromagnesite growth kinetics. Although their raw data appear to be of high quality, there is an oversight in their calculations of the hydromagnesite solubility constants given the solution compositions in their experiments. The oversight lies in the fact that they did not consider the constraint of simultaneous equilibrium with brucite. This oversight causes their newly calculated equilibrium constant for hydromagnesite to be discordant with the literature values (Königsberger et al., 1992; Xiong, 2011).

The EPRI/DOE High-Burnup Confirmatory Data Project (herein called the “Demo”) is a multi-year, multi-entity test with the purpose of providing quantitative and qualitative data to show if high-burnup fuel mechanical properties change in dry storage over a ten-year period. The Demo involves obtaining 32 assemblies of high-burnup PWR fuel of common cladding alloys from the North Anna Nuclear Power Plant, loading them in an NRC-licensed TN-32B cask, drying them according to standard plant procedures, and then storing them on the North Anna dry storage pad for ten years. After the ten-year storage time, the cask will be opened and the mechanical properties of the rods will be tested and analyzed.

In the absence of pre-existing failure-critical defects, the fracture or tearing process in deformable metals loaded in tension begins with the nucleation of internal cavities or voids in regions of elevated triaxial stress. While ductile rupture processes initiate at inclusions or precipitates in many alloys, nucleation in pure metals is often assumed to be associated with grain boundaries or triple junctions. This study presents ex situ observations of incipient, subsurface void nucleation in pure tantalum during interrupted uniaxial tensile tests using electron channeling contrast (ECC) imaging, electron backscatter diffraction (EBSD), transmission Kikuchi diffraction (TKD) and transmission electron microscopy (TEM). Instead of forming at grain boundaries, voids initiated at and grew along dislocation cell and cell block boundaries created by plastic deformation. Most of the voids were associated with extended, lamellar deformation-induced boundaries that run along the traces of the {110} or {112} planes, though a few voids initiated at low-angle dislocation subgrain boundaries. In general, a high density of deformation-induced boundaries was observed near the voids. TEM and TKD demonstrate that voids initiate at and grow along cell block boundaries. Two mechanisms for void nucleation in pure metals, vacancy condensation and stored energy dissipation, are discussed in light of these results. The observations of the present investigation suggest that voids in pure materials nucleate by vacancy condensation and subsequently grow by consuming dislocations.

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data. Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO2, water, and aqueous species such as Na+ and Cl−. A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15 K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of “links” to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare “key” or “reference” datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of two or more inconsistent links to the same elemental reference form in a thermodynamic database will result in an inconsistency in the database. Thus, in constructing a database, it is important to establish a set of reliable links (generally resulting in a set of primary reference data) and then correct all data adopted subsequently for consistency with that set. Recommended values of key data have not been constant through history. We review some of this history through the lens of major compilations and other influential reports, and note a number of problem areas. Finally, we illustrate the concepts developed in this paper by applying them to some key species of geochemical interest, including liquid water; quartz and aqueous silica; and gibbsite, corundum, and the aqueous aluminum ion.

The coherent elastic scattering of neutrinos off nuclei has eluded detection for four decades, even though its predicted cross section is by far the largest of all low-energy neutrino couplings. This mode of interaction offers new opportunities to study neutrino properties and leads to a miniaturization of detector size, with potential technological applications. We observed this process at a 6.7s confidence level, using a low-background, 14.6-kilogram CsI[Na] scintillator exposed to the neutrino emissions from the Spallation Neutron Source at Oak Ridge National Laboratory. Characteristic signatures in energy and time, predicted by the standard model for this process, were observed in high signal-to-background conditions. Improved constraints on nonstandard neutrino interactions with quarks are derived from this initial data set.

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key advances in experimental and modeling aspects of chemical and physical phenomena towards the long-term safety assessment of nuclear waste disposition in deep clay/shale/argillaceous rock. Experimental activities on clay barrier interactions with fluids and radionuclides provide the much needed knowledge to evaluate engineered barrier system (EBS) performance. Thermal-Hydrological-Mechanical-Chemical (THMC) model development of clay provides a rigorous simulation platform to assess the complex dynamic behavior of engineered and natural barrier materials in response to coupled process phenomena induced by heat-generating nuclear waste. This report describes the ongoing disposal R&D efforts on the advancement and refinement of coupled THMC process models, hydrothermal experiments and geochemical modeling of on barrier material (clay/metal) interactions, spent fuel and canister material degradation, radiolytic phenomena and UO₂ degradation, and thermodynamic database development. These play an important role to the evaluation of sacrificial zones as part of the EBS exposure to thermally-driven chemical and transport processes. Clay-zeolite phase equilibria play a key role in the mineralogical transformations of clay barrier conducive to loss in swelling properties but also in controlling H₂0 uptake/release through hydration/dehydration reactions. The result is volume changes can affect the interface / bulk phase porosities, transport, and the mechanical (stress) state of the bentonite barrier. Characterization studies on barrier samples (bentonite/cement) from controlled tests at underground research laboratories (URLs) provide key insights into barrier materials interactions at EBS interfaces. Spent fuel degradation modeling coupled with canister and cladding corrosion effects demonstrate the strong influence of H₂ generation on the source term.

This milestone 1) exercised a broad set of performance profiling and analysis tools, including tools whose development has been promoted by the ASC program; 2) exercised the tools on two different SNL ASC codes, one Sierra code (Sierra/Aria, a C++ codebase) and one RAMSES code (ITS, a Fortran codebase); and 3) exercised the tools on multiple platforms, including the CTS-1 (e.g., Serrano) and ATS-1 Trinity (e.g., Mutrino) platforms. The milestone generated a plethora of strong and weak scaling, trend and profile data for multiple versions and problem cases for each of the two codes. A wealth of experience was gained with the various tools that included identification of problems, an improved understanding of feature sets, enhanced usage documentation, and insights for future tool-development. Results are provided from a large number and variety of performance analysis runs with the target codes, together with instructions for how to make use of the tools with the codes.

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A rigorous treatment of the uncertainty in the underlying nuclear data on silicon displacement damage metrics is presented. The uncertainty in the cross sections and recoil atom spectra are propagated into the energy-dependent uncertainty contribution in the silicon displacement kerma and damage energy using a Total Monte Carlo treatment. An energy-dependent covariance matrix is used to characterize the resulting uncertainty. A strong correlation between different reaction channels is observed in the high energy neutron contributions to the displacement damage metrics which supports the necessity of using a Monte Carlo based method to address the nonlinear nature of the uncertainty propagation.

The atomic force microscope (AFM) offers a rich observation window on the nanoscale, yet many dynamic phenomena are too fast and too weak for direct AFM detection. Integrated cavity-optomechanics is revolutionizing micromechanical sensing; however, it has not yet impacted AFM. Here, we make a groundbreaking advance by fabricating picogram-scale probes integrated with photonic resonators to realize functional AFM detection that achieve high temporal resolution (<10 ns) and picometer vertical displacement uncertainty simultaneously. The ability to capture fast events with high precision is leveraged to measure the thermal conductivity (η), for the first time, concurrently with chemical composition at the nanoscale in photothermal induced resonance experiments. The intrinsic η of metal-organic-framework individual microcrystals, not measurable by macroscale techniques, is obtained with a small measurement uncertainty (8%). The improved sensitivity (50×) increases the measurement throughput 2500-fold and enables chemical composition measurement of molecular monolayer-thin samples. Our paradigm-shifting photonic readout for small probes breaks the common trade-off between AFM measurement precision and ability to capture transient events, thus transforming the ability to observe nanoscale dynamics in materials.

The mechanisms that limit the temperature performance of diagonal GaAs/Al0.15GaAs0.85-based terahertz quantum cascade lasers (THz-QCLs) have been identified as thermally activated leakage of charge carriers through excited states into the continuum. THz-QCLs with energetically higher-laying excited states supported by sufficiently high barriers aim to eliminate these leakage mechanisms and lead to improved temperature performance. Although suppression of thermally activated carrier leakage was realized in a three-well THz-QCL based on a resonant-phonon scheme, no improvement in the temperature performance was reported thus far. Here, we report a major improvement in the temperature performance of a two-quantum-well direct-phonon THz-QCL structure. We show that the improved laser performance is due to the suppression of the thermally activated carrier leakage into the continuum with the increase in the injection barrier height. Moreover, we demonstrate that high-barrier two-well structures can support a clean three-level laser system at elevated temperatures, which opens the opportunity to achieve temperature performance beyond the state-of-the-art.

Over the past 20 years, many strategies utilizing sol-gel chemistry to integrate biological cells into silica-based materials have been reported. One such strategy, Sol-Generating Chemical Vapor into Liquid (SG-CViL) deposition, shows promise as an efficient encapsulation technique due to the ability to vary the silica encapsulation morphology obtained by this process through variation of SG-CViL reaction conditions. In this report, we develop SG-CViL as a tunable, multi-purpose silica encapsulation strategy by investigating the mechanisms governing both silica particle generation and subsequent interaction with phospholipid assemblies (liposomes and living cells). Using Dynamic Light Scattering (DLS) measurements, linear and exponential silica particle growth dynamics were observed which were dependent on deposition buffer ion constituents and ion concentration. Silica particle growth followed a cluster-cluster growth mechanism at acidic pH, and a monomer-cluster growth mechanism at neutral to basic pH. Increasing silica sol aging temperature resulted in higher rates of particle growth and larger particles. DLS measurements employing PEG-coated liposomes and cationic liposomes, serving as model phospholipid assemblies, revealed that electrostatic interactions promote more stable liposome-silica interactions than hydrogen bonding and facilitate silica coating on suspension cells. However, continued silica reactivity leads to aggregation of silica-coated suspension cells, revealing the need for cell isolation to tune deposited silica thickness. Utilizing these mechanistic study insights, silica was deposited onto adherent HeLa cells under biocompatible conditions with micrometer-scale control over silica thickness, minimal cell manipulation steps, and retained cell viability over several days.

Presented in this document is a small portion of the tests that exist in the Sierra/SolidMechanics (Sierra/SM) verification test suite. Most of these tests are run nightly with the Sierra/SM code suite, and the results of the test are checked versus the correct analytical result. For each of the tests presented in this document, the test setup, a description of the analytic solution, and comparison of the Sierra/SM code results to the analytic solution is provided. Mesh convergence is also checked on a nightly basis for several of these tests. This document can be used to confirm that a given code capability is verified or referenced as a compilation of example problems. Additional example problems are provided in the Sierra/SM Example Problems Manual. Note, many other verification tests exist in the Sierra/SM test suite, but have not yet been included in this manual.

We study the dynamics of a pulse-gated semiconductor double-quantum-dot qubit. In our experiments, the qubit coherence times are relatively long, but the visibility of the quantum oscillations is low. We show that these observations are consistent with a theory that incorporates decoherence arising from charge noise that gives rise to detuning fluctuations of the double dot. Because effects from charge noise are largest near the singlet-triplet avoided level crossing, the visibility of the oscillations is low when the singlet-triplet avoided level crossing occurs in the vicinity of the charge degeneracy point crossed during the manipulation, but there is only modest dephasing at the large detuning value at which the quantum phase accumulates. This theory agrees well with experimental data and predicts that the visibility can be increased greatly by appropriate tuning of the interdot tunneling rate.

This document covers Sierra/SolidMechanics capabilities specific to Goodyear use cases. Some information may be duplicated directly from the Sierra/SolidMechanics User’s Guide but is reproduced here to provide context for Goodyear-specific options.

Presented in this document are tests that exist in the Sierra Solid Mechanics example problem suite. The purpose of these examples is to showcase common and advanced code capabilities. Note that many other regression and verification tests exist in the Sierra/SM test suite that have not been included in this manual.

Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for finite element analysis of solids and structures. It provides capabilities for explicit dynamic, implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models with extensive contact subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and a large library of material models. The code is written for parallel computing environments enabling scalable solutions of extremely large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which facilitates coupling with other SIERRA mechanics codes. This document describes the functionality and input syntax for Sierra/SM.

The intent of this paper is to illuminate the reasons behind the culture of standards involvement by the criticality safety community in the NCSD, and specifically highlight those NCSD activities that build/support this culture. Many NCSD members are currently active in ANSI/ANS-8 and other standards and have been for the last half century. This paper was inspired by a request from ANS’s Professional Divisions Committee concerning how the professional divisions could “increase support to Standards development as Subject Matter Experts”. The healthy level of involvement (i.e., culture) by the NCSD membership in standards was noted. A history of the ANSI/ANS-8 series standards is provided, with roots going back to 1955. The need became apparent during a cluster of nuclear criticality accidents that occurred between 1958-1962. The first NCS related standard was the American Standard N6.1-1964, the parent of ANSI/ANS-8.1, which was prepared in 1958 and adopted in 1964. Thus, the involvement in standards by the NCS community goes back more than 50 years. The NCSD continues to help foster a culture of standards use and development. However, the support provided by the NCSD is frequently not recognized, and standards activities are often viewed as separate from the NCSD. This paper highlights the interaction between the NCSD and the ANSI/ANS-8 standards activities as well as the benefit of this support.

The intent of this paper is to illuminate the reasons behind the culture of standards involvement by the criticality safety community in the NCSD, and specifically highlight those NCSD activities that build/support this culture. Many NCSD members are currently active in ANSI/ANS-8 and other standards and have been for the last half century. This paper was inspired by a request from ANS’s Professional Divisions Committee concerning how the professional divisions could “increase support to Standards development as Subject Matter Experts”. The healthy level of involvement (i.e., culture) by the NCSD membership in standards was noted. A history of the ANSI/ANS-8 series standards is provided, with roots going back to 1955. The need became apparent during a cluster of nuclear criticality accidents that occurred between 1958-1962. The first NCS related standard was the American Standard N6.1-1964, the parent of ANSI/ANS-8.1, which was prepared in 1958 and adopted in 1964. Thus, the involvement in standards by the NCS community goes back more than 50 years. The NCSD continues to help foster a culture of standards use and development. However, the support provided by the NCSD is frequently not recognized, and standards activities are often viewed as separate from the NCSD. This paper highlights the interaction between the NCSD and the ANSI/ANS-8 standards activities as well as the benefit of this support.

Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium metal anodes for batteries with increased power densities. Nanoscale surface heterogeneities can be “hot spots” where anode passivation breaks down. Motivated by the observation of lithium dendrites in pores and grain boundaries in all-solid batteries, we examine lithium metal surfaces covered with Li₂O and/or LiF thin films with grain boundaries in them. Electronic structure calculations show that at >0.25 V computed equilibrium overpotential Li₂O grain boundaries with sufficiently large pores can accommodate Li0 atoms which aid e– leakage and passivation breakdown. Strain often accompanies Li insertion; applying an ~1.7% strain already lowers the computed overpotential to 0.1 V. Lithium metal nanostructures as thin as 12 Å are thermodynamically favored inside cracks in Li₂O films, becoming “incipient lithium filaments”. LiF films are more resistant to lithium metal growth. Finally, the models used herein should in turn inform passivating strategies in all-solid-state batteries.

This milestone presents a demonstration of the High-to-Low (Hi2Lo) process in the VVI focus area. Validation and additional calculations with the commercial computational fluid dynamics code, STAR-CCM+, were performed using a 5x5 fuel assembly with non-mixing geometry and spacer grids. This geometry was based on the benchmark experiment provided by Westinghouse. Results from the simulations were compared to existing experimental data and to the subchannel thermal-hydraulics code COBRA-TF (CTF). An uncertainty quantification (UQ) process was developed for the STAR-CCM+ model and results of the STAR UQ were communicated to CTF. Results from STAR-CCM+ simulations were used as experimental design points in CTF to calibrate the mixing parameter β and compared to results obtained using experimental data points. This demonstrated that CTF’s β parameter can be calibrated to match existing experimental data more closely. The Hi2Lo process for the STAR-CCM+/CTF code coupling was documented in this milestone and closely linked L3:VVI.H2LP15.01 milestone report.

The goal of the Verification and Validation Implementation (VVI) High to Low (Hi2Lo) process is utilizing a validated model in a high resolution code to generate synthetic data for improvement of the same model in a lower resolution code. This process is useful in circumstances where experimental data does not exist or it is not sufficient in quantity or resolution. Data from the high-fidelity code is treated as calibration data (with appropriate uncertainties and error bounds) which can be used to train parameters that affect solution accuracy in the lower-fidelity code model, thereby reducing uncertainty. This milestone presents a demonstration of the Hi2Lo process derived in the VVI focus area. The majority of the work performed herein describes the steps of the low-fidelity code used in the process with references to the work detailed in the companion high-fidelity code milestone (Reference 1). The CASL low-fidelity code used to perform this work was Cobra Thermal Fluid (CTF) and the high-fidelity code was STAR-CCM+ (STAR). The master branch version of CTF (pulled May 5, 2017 – Reference 2) was utilized for all CTF analyses performed as part of this milestone. The statistical and VVUQ components of the Hi2Lo framework were performed using Dakota version 6.6 (release date May 15, 2017 – Reference 3). Experimental data from Westinghouse Electric Company (WEC – Reference 4) was used throughout the demonstrated process to compare with the high-fidelity STAR results. A CTF parameter called Beta was chosen as the calibration parameter for this work. By default, Beta is defined as a constant mixing coefficient in CTF and is essentially a tuning parameter for mixing between subchannels. Since CTF does not have turbulence models like STAR, Beta is the parameter that performs the most similar function to the turbulence models in STAR. The purpose of the work performed in this milestone is to tune Beta to an optimal value that brings the CTF results closer to those measured in the WEC experiments.

Diffuse optical tomography systems and methods are described herein. In a general embodiment, the diffuse optical tomography system comprises a plurality of sensor heads, the plurality of sensor heads comprising respective optical emitter systems and respective sensor systems. A sensor head in the plurality of sensors heads is caused to act as an illuminator, such that its optical emitter system transmits a transillumination beam towards a portion of a sample. Other sensor heads in the plurality of sensor heads act as observers, detecting portions of the transillumination beam that radiate from the sample in the fields of view of the respective sensory systems of the other sensor heads. Thus, sensor heads in the plurality of sensors heads generate sensor data in parallel.

Plenoptic imaging is a 3D imaging technique that has been applied for quantification of 3D particle locations and sizes. This work experimentally evaluates the accuracy and precision of such measurements by investigating a static particle field translated to known displacements. Measured 3D displacement values are determined from sharpness metrics applied to volumetric representations of the particle field created using refocused plenoptic images, corrected using a recently developed calibration technique. Comparison of measured and known displacements for many thousands of particles allows for evaluation of measurement uncertainty. Mean displacement error, as a measure of accuracy, is shown to agree with predicted spatial resolution over the entire measurement domain, indicating robustness of the calibration methods. On the other hand, variation in the error, as a measure of precision, fluctuates as a function of particle depth in the optical direction. Error shows the smallest variation within the predicted depth of field of the plenoptic camera, with a gradual increase outside this range. The quantitative uncertainty values provided here can guide future measurement optimization and will serve as useful metrics for design of improved processing algorithms.

A terahertz quantum-cascade (QC) vertical-external-cavity surface-emitting-laser (VECSEL) is demonstrated with over 5 mW power in continuous-wave and single-mode operation above 77 K, in combination with a near-Gaussian beam pattern with a full-width half-max divergence as narrow as ∼5° × 5°, with no evidence of thermal lensing. This is realized by creating an intra-cryostat VECSEL cavity to reduce the cavity loss and designing an active focusing metasurface reflector with low power dissipation for efficient heat removal. Also, the intra-cryostat configuration allows the evaluation of QC-VECSEL operation vs. temperature, showing a maximum pulsed mode operating temperature of 129 K. While the threshold current density in the QC-VECSEL is higher compared to that in a conventional edge-emitting metal-metal waveguide QC-laser, the beam quality, slope efficiency, maximum power, and thermal resistance are all significantly improved.

We report the measurements of the effective g factor of low-density two-dimensional holes in a Ge quantum well. Using the temperature dependence of the Shubnikov-de Haas oscillations, we extract the effective g factor in a magnetic field perpendicular to the sample surface. Very large values of the effective g factor, ranging from ∼13 to ∼28, are observed in the density range of 1.4×1010 cm-2- 1.4×1011 cm-2. When the magnetic field is oriented parallel to the sample surface, the effective g factor is obtained from a protrusion in the magneto-resistance data that signify full spin polarization. In the latter orientation, a small effective g factor, ∼1.3-1.4, is measured in the density range of 1.5×1010 cm-2- 2×1010 cm-2. This very strong anisotropy is consistent with theoretical predictions and previous measurements in other 2D hole systems, such as InGaAs and GaSb.

This LDRD project was developed around the ambitious goal of applying PDE-constrained opti- mization approaches to design Z-machine components whose performance is governed by elec- tromagnetic and plasma models. This report documents the results of this LDRD project. Our differentiating approach was to use topology optimization methods developed for structural design and extend them for application to electromagnetic systems pertinent to the Z-machine. To achieve this objective a suite of optimization algorithms were implemented in the ROL library part of the Trilinos framework. These methods were applied to standalone demonstration problems and the Drekar multi-physics research application. Out of this exploration a new augmented Lagrangian approach to structural design problems was developed. We demonstrate that this approach has favorable mesh-independent performance. Both the final design and the algorithmic performance were independent of the size of the mesh. In addition, topology optimization formulations for the design of conducting networks were developed and demonstrated. Of note, this formulation was used to develop a design for the inner magnetically insulated transmission line on the Z-machine. The resulting electromagnetic device is compared with theoretically postulated designs.

Photonic wire lasers are a new genre of lasers that have a transverse dimension much smaller than the wavelength. Unidirectional emission is highly desirable as most of the laser power will be in the desired direction. Owing to their small lateral dimension relative to the wavelength, however, the mode mostly propagates outside the solid core. Consequently, conventional approaches to attach a highly reflective element to the rear facet, whether a thin film or a distributed Bragg reflector, are not applicable. Here we propose a simple and effective technique to achieve unidirectionality. Terahertz quantum-cascade lasers with distributed feedback (DFB) were chosen as the platform of the photonic wire lasers. Unidirectionality is achieved with a power ratio of the forward/backward of about eight, and the power of the forward-emitting laser is increased by a factor of 1.8 compared with a reference bidirectional DFB laser. Furthermore, we achieved a wall plug power efficiency of â 1/41%.

Topological data analysis is the study of data using techniques from algebraic topology. Often, one begins with a finite set of points representing data and a “filter” function which assigns a real number to each datum. Using both the data and the filter function, one can construct a filtered complex for further analysis. For example, applying the homology functor to the filtered complex produces an algebraic object known as a “one-dimensional persistence module”, which can often be interpreted as a finite set of intervals representing various geometric features in the data. If one runs the above process incorporating multiple filter functions simultaneously, one instead obtains a multidimensional persistence module. Unfortunately, these are much more difficult to interpret. In this article, we analyze the space of multidimensional persistence modules from the perspective of algebraic geometry. We first build a moduli space of a certain subclass of easily analyzed multidimensional persistence modules, which we construct specifically to capture much of the information which can be gained by using multidimensional persistence instead of one-dimensional persistence. We argue that the global sections of this space provide interesting numeric invariants when evaluated against our subclass of multidimensional persistence modules. Finally, we extend these global sections to the space of all multidimensional persistence modules and discuss how the resulting numeric invariants might be used to study data. This paper extends the results of Adcock et al. (Homol Homotopy Appl 18(1), 381–402, 2016) by constructing numeric invariants from the computation of a multidimensional persistence module as given by Carlsson et al. (J Comput Geom 1(1), 72–100, 2010).

The recent iron opacity measurements performed at Sandia National Laboratory by Bailey and collaborators have raised questions about the completeness of the physical models normally used to understand partially ionized hot dense plasmas. We describe calculations of two-photon absorption, which is a candidate for the observed extra opacity. Our calculations do not yet match the experiments but show that the two-photon absorption process is strong enough to require careful consideration.

Topological photonic structures in analogy to their electronic counterparts can provide new functionalities in nanophotonics. In particular, they can possess topologically protected photonic modes that can propagate unidirectionally without scattering and can have an extreme photonic density of states (PDOS). These unique properties can directly impact many photonic systems in optical communications and in quantum information processing applications such as single photon transport. In analogy to spin Hall effect in electronics, photonic systems can exhibit helicity or pseudo-spin dependent light transport. Below we describe such a system in a honeycomb two-dimensional hole-array photonic crystal. Enabling such properties at optical frequencies and on chip-scale will be very important for practical applications of such phenomena.

Most previous development of the peridynamic theory has assumed a Lagrangian formulation, in which the material model refers to an undeformed reference configuration. In the present work, an Eulerian form of material modeling is developed, in which bond forces depend only on the positions of material points in the deformed configuration. The formulation is consistent with the thermodynamic form of the peridynamic model and is derivable from a suitable expression for the free energy of a material. It is shown that the resulting formulation of peridynamic material models can be used to simulate strong shock waves and fluid response in which very large deformations make the Lagrangian form unsuitable. The Eulerian capability is demonstrated in numerical simulations of ejecta from a wavy free surface on a metal subjected to strong shock wave loading. The Eulerian and Lagrangian contributions to bond force can be combined in a single material model, allowing strength and fracture under tensile or shear loading to be modeled consistently with high compressive stresses. This capability is demonstrated in numerical simulation of bird strike against an aircraft, in which both tensile fracture and high pressure response are important.

VISAR measurements are typically analyzed in the time domain, where velocity is approximately proportional to fringe shift. Moving to the frequency domain clarifies the limitations of this approximation and suggests several improvements. For example, optical dispersion preserves high-frequency information, so a zero-dispersion (air delay) interferometer does not provide optimal time resolution. Combined VISAR measurements can also improve time resolution. With adequate bandwidth and reasonable noise levels, it is quite possible to achieve better resolution than the VISAR approximation allows.

Acceleration/preconditioning strategies available in the SCEPTRE radiation transport code are described. A flexible transport synthetic acceleration (TSA) algorithm that uses a low-order discrete-ordinates (SN) or spherical-harmonics (PN) solve to accelerate convergence of a high-order SN source-iteration (SI) solve is described. Convergence of the low-order solves can be further accelerated by applying off-the-shelf incomplete-factorization or algebraic-multigrid methods. Also available is an algorithm that uses a generalized minimum residual (GMRES) iterative method rather than SI for convergence, using a parallel sweep-based solver to build up a Krylov subspace. TSA has been applied as a preconditioner to accelerate the convergence of the GMRES iterations. The methods are applied to several problems involving electron transport and problems with artificial cross sections with large scattering ratios. These methods were compared and evaluated by considering material discontinuities and scattering anisotropy. Observed accelerations obtained are highly problem dependent, but speedup factors around 10 have been observed in typical applications.

Zirconium thin films were irradiated at room temperature with an 800 keV Zr+ beam using a 6 MV HVE Tandem accelerator to 1.36 displacement per atom damage. Freestanding tensile specimens, 100 nm thick and 10 nm grain size, were tested in situ inside a transmission electron microscope. Significant grain growth (>300%), texture evolution, and displacement damage defects were observed. Stress-strain profiles were mostly linear elastic below 20 nm grain size, but above this limit, the samples demonstrated yielding and strain hardening. Experimental results support the hypothesis that grain boundaries in nanocrystalline metals act as very effective defect sinks.

For more than 50 years, computers have made steady and dramatic improvements, all thanks to Moore’s Law—the exponential increase over time in the number of transistors that can be fabricated on an integrated circuit of a given size. Moore’s Law owed its success to the fact that as transistors were made smaller, they became simultaneously cheaper, faster, and more energy efficient. The payoff from this win-win-win scenario enabled reinvestment in semiconductor fabrication technology that could make even smaller, more densely-packed transistors. And so this virtuous cycle continued, decade after decade. Now though, experts in industry, academia, and government laboratories anticipate that semiconductor miniaturization won’t continue much longer—maybe 10 years or so, at best. Making transistors smaller no longer yields the improvements it used to. The physical characteristics of small transistors forced clock speeds to cease getting faster more than a decade ago, which drove the industry to start building chips with multiple cores. But even multi-core architectures must contend with increasing amounts of “dark silicon,” areas of the chip that must be powered off to avoid overheating.

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Radiogenic noble gases are contained in crustal rock at inter and intra granular sites. The gas composition depends on lithology, geologic history, fluid phases, and the aging effect by decay of U, Th, and K. The isotopic signature of noble gases found in rocks is vastly different than that of the atmosphere which is contributed by a variety of sources. When rock is subjected to stress conditions exceeding about half its yield strength, micro-cracks begin to form. As rock deformation progresses a fracture network evolves, releasing trapped noble gases and changing the transport properties to gas migration. Thus, changes in gas emanation and noble gas composition from rocks could be used to infer changes in stress-state and deformation. The purpose of this study has been to evaluate the effect of deformation/strain rate upon noble gas release. Four triaxial experiments were attempted for a strain rate range of %7E10-8 /s (180,000s) to %7E 10-4/s (500s); the three fully successful experiments (at the faster strain rates) imply the following: (1) helium is measurably released for all strain rates during deformation, this release is in amounts 1-2 orders of magnitude greater than that present in the air, and (2) helium gas release increases with decreasing strain rate.

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This milestone campaign was focused on coupling Sandia physics codes SIERRA low Mach module Fuego and RAMSES Boltzmann transport code Sceptre(Scefire). Fuego enables simulation of low Mach, turbulent, reacting, particle laden flows on unstructured meshes using CVFEM for abnormal thermal environments throughout SNL and the larger national security community. Sceptre provides simulation for photon, neutron, and charged particle transport on unstructured meshes using Discontinuous Galerkin for radiation effects calculations at SNL and elsewhere. Coupling these ”best of breed” codes enables efficient modeling of thermal/fluid environments with radiation transport, including fires (pool, propellant, composite) as well as those with directed radiant fluxes. We seek to improve the experience of Fuego users who require radiation transport capabilities in two ways. The first is performance. We achieve this through leveraging additional computational resources for Scefire, reducing calculation times while leaving unaffected resources for fluid physics. This approach is new to Fuego, which previously utilized the same resources for both fluid and radiation solutions. The second improvement enables new radiation capabilities, including spectral (banded) radiation, beam boundary sources, and alternate radiation solvers (i.e. Pn). This summary provides an overview of these achievements.

Active participation in international R&D is crucial for achieving the Spent Fuel Waste Science & Technology (SFWST) long-term goals of conducting “experiments to fill data needs and confirm advanced modeling approaches” and of having a “robust modeling and experimental basis for evaluation of multiple disposal system options” (by 2020). DOE’s Office of Nuclear Energy (NE) has developed a strategic plan to advance cooperation with international partners. The international collaboration on the evaluation of crystalline disposal media at Sandia National Laboratories (SNL) in FY17 focused on the collaboration through the Development of Coupled Models and their Validation against Experiments (DECOVALEX-2019) project. The DECOVALEX project is an international research and model comparison collaboration, initiated in 1992, for advancing the understanding and modeling of coupled thermo-hydro-mechanical-chemical (THMC) processes in geological systems. SNL has been participating in three tasks of the DECOVALEX project: Task A. Modeling gas injection experiments (ENGINEER), Task C. Modeling groundwater recovery experiment in tunnel (GREET), and Task F. Fluid inclusion and movement in the tight rock (FINITO).

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This report was written as part of a United States Department of Energy (DOE), Office of Nuclear Energy, Advanced Reactor Technologies program funded project to re-create the capabilities of the legacy Centralized Reliability Database Organization (CREDO) database. The CREDO database provided a record of component design and performance documentation across various systems that used sodium as a working fluid. Regaining this capability will allow the DOE complex and the domestic sodium reactor industry to better understand how previous systems were designed and built for use in improving the design and operations of future loops. The contents of this report include: overview of the current state of domestic sodium reliability databases; summary of the ongoing effort to improve, understand, and process the CREDO information; summary of the initial efforts to develop a unified sodium reliability database called the Sodium System Component Reliability Database (NaSCoRD); and explain both how potential users can access the domestic sodium reliability databases and the type of information that can be accessed from these databases.

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Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from the model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).

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This presentation describes how liquid states can be observed using a crossbar device. Models, tests, errors, and other results are described here.

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Water shortages are a growing global problem. Reclamation of industrial and municipal wastewater will be necessary in order to mitigate water scarcity. However, many operational challenges, such as silica scaling, prevent large scale water reuse. Previously, our team at Sandia has demonstrated the use of selective ion exchange materials, such as calcinated hydrotalcite (HTC, (Mg ₆ Al ₂ (OH) ₁₆ (CO ₃ )*4H ₂ O)), for the low cost removal of silica from synthetic cooling tower water. However, it is not currently know if calcinated HTC has similar capabilities in realistic applications. The purpose of this study was to investigate the ability of calcinated HTC to remove silica from real cooling tower water. This was investigated under both batch and continuous conditions, and in the presence of competing ions. It was determined that calcinated HTC behaved similarly in real and synthetic cooling tower water; the HTC is highly selective for the silica even in the presence of competing cations. Therefore, the data concludes that calcinated HTC is a viable anti-scaling pretreatment for the reuse of industrial wastewaters.

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In this study, the structure and composition of lithium silicate thin films deposited by RF magnetron co-sputtering is investigated. Five compositions ranging from Li2Si2O5 to Li8SiO6 were confirmed by inductively coupled plasma-optical emission spectroscopy (ICP-OES) and structure analysis on the evolution of non-bridging oxygens in the thin films was conducted with fourier transform infrared (FTIR) spectroscopy. It was found that non-bridging oxygens (NBOs) increased as the silicate network breaks apart with increasing lithium content which agrees with previous studies on lithium silicates. Thin film impurities were examined with x-ray photoelectron spectroscopy (XPS) and time of flight secondary ion mass spectroscopy (TOFSIMS) and traced back to target synthesis. This study utilizes a unique synthesis technique for lithium silicate thin films and can be referred to in future studies on the ionic conductivity of lithium silicates formed on the surface of silicon anodes in lithium ion batteries.

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The overall goal of this work was to develop, establish the credibility of, and deliver to our NW users a multi-physics performance model of a single cell of a thermally activated battery.

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We show scaling results for materials of interest in Sandia Radiation-Effects and High-Energy-Density-Physics Mission Areas. Each timing is from a self-consistent calculation for bulk material. Two timings are given: (1) walltime for the construction of the CR exchange operator (Exchange-Operator) and (2) walltime for everything else (non-Exchange-Operator).

The amount of text data has been growing exponentially in recent years, giving rise to automatic information extraction methods that store text annotations in a database. The current state-of-theart structured prediction methods, however, are likely to contain errors and it’s important to be able to manage the overall uncertainty of the database. On the other hand, the advent of crowdsourcing has enabled humans to aid machine algorithms at scale. As part of this project we introduced pi-CASTLE , a system that optimizes and integrates human and machine computing as applied to a complex structured prediction problem involving conditional random fields (CRFs). We proposed strategies grounded in information theory to select a token subset, formulate questions for the crowd to label, and integrate these labelings back into the database using a method of constrained inference. On both a text segmentation task over academic citations and a named entity recognition task over tweets we showed an order of magnitude improvement in accuracy gain over baseline methods.

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The Chain of Custody Item Monitor (CoCIM) developed by Sandia National Laboratories is one of the most mature and well-studied active seals for use in containment applications for arms control treaty verification and international nuclear safeguards. However, its typical design includes wireless communications provided by a radio frequency (RF) transmitter and receiver. While this provides flexibility of movement for many applications, it is unnecessary and undesired for some treaty verification applications. This report details the design and construction of two variants of the CoCIM that remove the RF transmission capability in favor of directly connected wired and short-range infrared communications, as well as a new coordinator that is used to interface the CoCIM to a computer, and new interface software that is simplified for a likely inspection use case.

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The design, construction, and initial testing of a high-magnification, long working-distance plenoptic camera is reported. A plenoptic camera uses a microlens array to enable resolution of the spatial and angular information of the incoming light field. With this, instantaneous images can be numerically refocused and perspective shifted in post-processing to enable instantaneous three-dimensional (3D) resolution of a scene. Prior to this work, most applications of plenoptic imaging were limited to relatively low magnifications (1× or less) or small working distances. Here, a unique system is developed with enables 5× magnification at a working distance of over a quarter meter. Experimental results demonstrate ~25 m spatial resolution with 3D imaging capabilities. This technology is demonstrated on two practical applications. First, burning aluminum particles on the order of 100 m in diameter are imaged near the reacting surface of a combusting solid rocket propellant. The long working distance is particularly advantageous for protection of the experimental hardware in this extremely hazardous environment. Next, background oriented schlieren is used to resolve the 3D structure of an underexpanded free jet. This demonstrates the ability to resolve index-of-refraction gradients at the working distances and spatial scales necessary to meet our ultimate goal of resolving 3D turbulent transition in the boundary layer of Sandia’s Hypersonic Wind Tunnel (HWT).

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Sandia National Laboratories/New Mexico is located in Albuquerque, New Mexico, primarily on Department of Energy (DOE) permitted land on approximately 2,800 acres of Kirtland Air Force Base. There are approximately 5.5 million square feet of buildings, with a workforce of approximately 9200 personnel. Sandia National Laboratories Materials Sustainability and Pollution Prevention (MSP2) program adopted in 2008 an internal team goal for New Mexico site operations for Zero Waste to LandfilI by 2025. Sandia solicited a consultant to assist in the development of a Zero Waste Strategic Plan. The Zero Waste Consultant Team selected is a partnership of SBM Management Services and Gary Liss & Associates. The scope of this Plan is non-hazardous solid waste and covers the life cycle of material purchases to the use and final disposal of the items at the end of their life cycle.

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