Publications

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This report provides documentation for the SIERRA Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, and various utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date. This page intentionally left blank.

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Safety standards development for maintenance facilities of liquid and compressed natural gas fueled vehicles is required to ensure proper facility design and operating procedures. Standard development organizations are utilizing risk-informed concepts to develop natural gas vehicle (NGV) codes and standards so that maintenance facilities meet acceptable risk levels. The present report summarizes Phase II work for existing NGV repair facility code requirements and highlights inconsistencies that need quantitative analysis into their effectiveness. A Hazardous and Operability study was performed to identify key scenarios of interest using risk ranking. Detailed simulations and modeling were performed to estimate the location and behavior of natural gas releases based on these scenarios. Specific code conflicts were identified, and ineffective code requirements were highlighted and resolutions proposed. These include ventilation rate basis on area or volume, as well as a ceiling offset which seems ineffective at protecting against flammable gas concentrations. ACKNOWLEDGEMENTS The authors gratefully acknowledge Bill Houf (SNL -- Retired) for his assistance with the set-up and post-processing of the numerical simulations. The authors also acknowledge Doug Horne (retired) for his helpful discussions. We would also like to acknowledge the support from the Clean Cities program of DOE's Vehicle Technology Office.

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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.

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The goal of the DOE OE ESS Safety Roadmap¹ is to foster confidence in the safety and reliability of energy storage systems. There are three interrelated objectives to support the realization of that goal: research, codes and standards and communication/coordination.

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We investigate the use of implicit time integrators for finite element time domain approximations of Maxwell's equations in vacuum. We discretize Maxwell's equations in time using Crank-Nicolson and in 3D space using compatible finite elements. We solve the system by taking a single step of Newton's method and inverting the Eddy-Current Schur complement allowing for the use of standard preconditioning techniques. This approach also generalizes to more complex material models that can include the Unsplit PML. We present verification results and demonstrate performance at CFL numbers up to 1000.

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This report pulls together the documentation produced for the IMPACT tool, a software-based decision support tool that provides situational awareness, incident characterization, and guidance on public health and environmental response strategies for an unfolding bio-terrorism incident.

When radar receivers employ multiple channels, the general intent is for the receive channels to be as alike as possible, if not as ideal as possible. This is usually done via prudent hardware design, supplemented by system calibration. Towards this end, we require a quality metric for ascertaining the goodness of a radar channel, and the degree of match to sibling channels. We propose a relevant and usable metric to do just that. Acknowledgements: This report was the result of an unfunded research and development activity.

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Presented in this document are tests that exist in the Sierra/SolidMechanics example problem suite, which is a subset of the Sierra/SM regression and performance test suite. These examples showcase common and advanced code capabilities. A wide variety of other regression and verification tests exist in the Sierra/SM test suite that are not included in this manual.

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The goal of the ExaWind project is to enable predictive simulations of wind farms composed of many MW-scale turbines situated in complex terrain. Predictive simulations will require computational fluid dynamics (CFD) simulations for which the mesh resolves the geometry of the turbines, and captures the rotation and large deflections of blades. Whereas such simulations for a single turbine are arguably petascale class, multi-turbine wind farm simulations will require exascale-class resources.

A previous report assesses our progress to date on the Eyes On the Ground project, and reviews lessons learned. In this report, we address the implications of those lessons in defining the most productive path forward for the remainder of the project. We propose two main concepts: Interactive Diagnosis and Model-Driven Assistance. Among these, the Model-Driven Assistance concept appears the most promising. The Model-Driven Assistance concept is based on an approximate but useful model of a facility, which provides a unified representation for storing, viewing, and analyzing data that is known about the facility. This representation provides value to both inspectors and IAEA headquarters, and facilitates communication between the two. The concept further includes a lightweight, portable field tool to aid the inspector in executing a variety of inspection tasks, including capture of images and 3-d scan data. We develop a detailed description of this concept, including its system components, functionality, and example use cases. The envisioned tool would provide value by reducing inspector cognitive load, streamlining inspection tasks, and facilitating communication between the inspector and teams at IAEA headquarters. We conclude by enumerating the top implementation priorities to pursue in the remaining limited time of the project. Approved for public release; further dissemination unlimited.

The goal of the Eyes On the Ground project is to develop tools to aid IAEA inspectors. Our original vision was to produce a tool that would take three-dimensional measurements of an unknown piece of equipment, construct a semantic representation of the measured object, and then use the resulting data to infer possible explanations of equipment function. We report our tests of a 3-d laser scanner to obtain 3-d point cloud data, and subsequent tests of software to convert the resulting point clouds into primitive geometric objects such as planes and cylinders. These tests successfully identified pipes of moderate diameter and planar surfaces, but also incurred significant noise. We also investigated the IAEA inspector task context, and learned that task constraints may present significant obstacles to using 3-d laser scanners. We further learned that equipment scale and enclosing cases may confound our original goal of equipment diagnosis. Meanwhile, we also surveyed the rapidly evolving field of 3-d measurement technology, and identified alternative sensor modalities that may prove more suitable for inspector use in a safeguards context. We conclude with a detailed discussion of lessons learned and the resulting implications for project goals. Approved for public release; further dissemination unlimited.

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Sandia National Laboratories is charged with working on tough technical problems on behalf of the nation. As Sandia's sole discretionary research and development (R&D) program, Laboratory Directed Research and Development (LDRD) funds foundational, leading-edge R&D that nurtures and enhances core science and engineering capabilities, supports national security missions, and creates new capabilities. Sandia's LDRD program is an essential element of the Laboratories' purpose to provide "exceptional service in the national interest'

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This document is a user's guide for capabilities that are not considered mature but are available in Sierra/SolidMechanics (Sierra/SM) for early adopters. The determination of maturity of a capability is determined by many aspects: having regression and verification level testing, documentation of functionality and syntax, and usability are such considerations. Capabilities in this document are lacking in one or many of these aspects.

Accurate and efficient constitutive modeling remains a cornerstone issues for solid mechanics analysis. Over the years, the LAME advanced material model library has grown to address this challenge by implement- ing models capable of describing material systems spanning soft polymers to stiff ceramics including both isotropic and anisotropic responses. Inelastic behaviors including (visco)plasticity, damage, and fracture have all incorporated for use in various analyses. This multitude of options and flexibility, however, comes at the cost of many capabilities, features, and responses and the ensuing complexity in the resulting imple- mentation. Therefore, to enhance confidence and enable the utilization of the LAME library in application, this effort seeks to document and verify the various models in the LAME library. Specifically, the broader strategy, organization, and interface of the library itself is first presented. The physical theory, numerical implementation, and user guide for a large set of models is then discussed. Importantly, a number of verifi- cation tests are performed with each model to not only have confidence in the model itself but also highlight some important response characteristics and features that may be of interest to end-users. Finally, in looking ahead to the future, approaches to add material models to this library and further expand the capabilities are presented.

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.

This is an addendum to the Sierra/SolidMechanics 4.48 User's Guide that documents additional capabilities available only in alternate versions of the Sierra/SolidMechanics (Sierra/SM) code. These alternate versions are enhanced to provide capabilities that are regulated under the U.S. Department of State's International Traffic in Arms Regulations (ITAR) export-control rules. The ITAR regulated codes are only distributed to entities that comply with the ITAR export-control requirements. The ITAR enhancements to Sierra/SM in- clude material models with an energy-dependent pressure response (appropriate for very large deformations and strain rates) and capabilities for blast modeling. Since this is an addendum to the standard Sierra/SM user's guide, please refer to that document first for general descriptions of code capability and use.

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This report supplements Joint Workplan on Filler Investigations for DPCs (SNL 2017) providing new and some corrected information for use in planning Phase 1 laboratory testing of slurry cements as possible DPC fillers. The scope description is to "Describe a complete laboratory testing program for filler composition, delivery, emplacement in surrogate canisters, and post-test examination. To the extent possible specify filler material and equipment sources." This report includes results from an independent expert review (Dr. Arun Wagh, retired from Argonne National Laboratory and contracted by Sandia) that helped to narrow the range of cement types for consideration, and to provide further guidance on mix variations to optimize injectability, durability, and other aspects of filler performance.

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The flight and unscheduled termination of a prototype solar powered hot air balloon are described. Impact speeds of the falling payload are estimated, and the cause of the unexpected release is discussed. Modifications to the flight system to reduce the chances of this failure mode are presented.

Lithium metal is considered the "holy grail" of next-generation battery anodes. However, severe parasitic reactions at the lithium-electrolyte interface deplete the liquid electrolyte and the uncontrolled formation of high surface area and dendritic lithium during cycling causes rapid capacity fading and battery failure. Engineering a dendrite-free lithium metal anode is therefore critical for the development of long-life batteries using lithium anodes. In this study, we deposit a conformal, organic/inorganic hybrid coating, for the first time, directly on lithium metal using molecular layer deposition (MLD) to alleviate these problems. This hybrid organic/inorganic film with high cross-linking structure can stabilize lithium against dendrite growth and minimize side reactions, as indicated by scanning electron microscopy. We discovered that the alucone coating yielded several times longer cycle life at high current rates compared to the uncoated lithium and achieved a steady Coulombic efficiency of 99.5%, demonstrating that the highly cross-linking structured material with great mechanical properties and good flexibility can effectively suppress dendrite formation. The protected Li was further evaluated in lithium-sulfur (Li-S) batteries with a high sulfur mass loading of ∼5 mg/cm2. After 140 cycles at a high current rate of ∼1 mA/cm2, alucone-coated Li-S batteries delivered a capacity of 657.7 mAh/g, 39.5% better than that of a bare lithium-sulfur battery. These findings suggest that flexible coating with high cross-linking structure by MLD is effective to enable lithium protection and offers a very promising avenue for improved performance in the real applications of Li-S batteries.

Sandia National Laboratories (SNL) and the Procter and Gamble Company (P&G), which eventually spun off The Duracell Company (Duracell) to Berkshire Hathaway, collaborated to develop a computational tool that predicts the in-use and manufacturing-process performance of consumer electrical energy storage devices. This computational tool was particularly useful in exploring the effects of material microstructure, device configuration/geometry, manufacturing and manufacturing defects on product performance.

Sandia National Laboratories (Sandia) and Cool Earth Solar, Inc. (CES) collaborated to evaluate and validate a new Concentrating Photovoltaic (CPV) technology for the utility-scale power market. Project goals included demonstration of CES's tracking and energy production mechanism and operation in a realworld configuration to validate and evaluate mechanical reliability, uptime, operations and maintenance, and energy production models. The test facility was located at Sandia California’s Livermore Valley Open Campus (LVOC). The collaboration allowed CES to quickly move from design concept to system prototype deployment in an operational environment, with approximately 17kW of engineering samples deployed. However, economic pressure from inexpensive flat panel photovoltaic modules caused a major contraction in the broader CPV market. CES was ultimately unable to overcome this economic pressure and discontinued efforts to develop their novel CPV product.

The goal of the DOE OE ESS Safety Roadmap1 is to foster confidence in the safety and reliability of energy storage systems. There are three interrelated objectives to support the realization of that goal: research, codes and standards and communication/coordination. The objective focused on codes and standards is: To apply research and development to support efforts that are focused on ensuring that codes and standards are available to enable the safe implementation of energy storage systems in a comprehensive, non-discriminatory and science-based manner. The following activities support that objective and realization of the goal: a. Review and assess codes and standards which affect the design, installation, and operation of ESS systems. b. Identify gaps in knowledge that require research and analysis that can serve as a basis for criteria in those codes and standards. c. Identify areas in codes and standards that are potentially in need of revision or enhancement and can benefit from activities conducted under research and development. d. Develop input for new or revisions to existing codes and standards through individual stakeholders, facilitated task forces, or through laboratory staff supporting these efforts. The purpose of this document is to support the above activities by providing information on current and upcoming efforts being conducted by U.S. standards developing organizations (SDOs) and other entities that are focused on energy storage system safety.

Lightweight complex metal hydrides are of interest for use as energy-dense on-board vehicular hydrogen stores. One material of particular interest, magnesium borohydride (Mg(BH₄)₂), has very high hydrogen capacity, at 14.9 wt.% H, but suffers from slow kinetics and the need for extreme conditions for both dehydrogenation and rehydrogenation from magnesium diboride (MgB₂). In order to establish methods to improve the kinetic properties of this system, a greater understanding of the nucleation and growth of various solid phases is essential.

This report evaluates the relative performance of two directional gamma-ray spectrometers and processing algorithms that are used to construct images and spatially resolved spectra. Polaris, which was developed by H3D Inc., uses 18 pixelated CZT crystals to construct gamma-ray images in either Compton camera(CC) or coded aperture (CA) mode. The other sensor that is referenced in this report incorporates a commercial high-purity germanium based imager, called GeGI, with a coded aperture mask and processing software developed by Oak Ridge National Laboratory (ORNL). H3D and the University of Michigan provided several algorithms that can be used to process data collected by Polaris in CC mode. This evaluation compares the performance of these algorithms with a Directional Unfolded Source Term (DUST) approach developed by Sandia National Laboratories (SNL). DUST differs from the other algorithms because its primary objective is synthesis of spatially-resolved gamma ray spectra as opposed to image reconstruction.

The Chemical Waste Landfill (CWL) at SNL/New Mexico (SNL/NM) is a remediated hazardous waste landfill that underwent closure. The CWL Post-Closure Care Permit (PCCP), which became effective June 2, 2011 and as modified, defines all post-closure requirements. This sixth CWL Annual Post-Closure Care Report documents all activities and results as required by the PCCP Attachment 1, Section 1.12.

Wind energy is quickly becoming a significant contributor to the United States' overall energy portfolio. Wind turbine blades pose a unique set of inspection challenges that span from very thick and attenuative spar cap structures to porous bond lines, varying core material and a multitude of manufacturing defects of interest. The need for viable, accurate nondestructive inspection (NDI) technology becomes more important as the cost per blade, and lost revenue from downtime, grows. To address this growing need, Sandia and SkySpecs collaborated to evaluate NDI methods that are suitable for integration on an autonomous drone inspection platform. A trade study of these NDI methods was performed, and thermography was selected as the primary technique for further evaluation. Based on the capabilities of SkySpecs' custom inspection drone, a miniature microbolometer IR camera was successfully selected and tested in a benchtop setting. After identifying key operating parameters for inspecting wind blade materials, hardware and software integration of the IR camera was performed, and Sandia and SkySpecs conducted initial field testing. Finally, recommendations for a path forward for drone-deployed thermography inspections were provided.

This catalog was created through the Grid Modernization Laboratory Consortium's (GMLC) Testing Network project. The GMLC is a strategic partnership between the Department of Energy (DOE) and its National Laboratories to bring together leading experts, technologies, and resources to collaborate on the goal of modernizing the nation's electric grid. The benefits of the GMLC include more efficient use of resources; shared networks; improving learning and preservation of knowledge; enhanced lab coordination and collaboration; and regional perspective and relationships with local stakeholders and industry.

This document introduces Sandia's quality assurance program and presents case studies illustrating how members of the workforce implement quality assurance as they perform work. Managers have a responsibility to ensure that work performed meets Sandia and customer expectations for delivering quality products and services consistently and predictably. Individuals are responsible for creating workflow processes and products that conform to corporate quality requirements.

The purpose of this study is to identify potential alternative uses for the LAC-owned BESS. One critical fact that must be considered in evaluating any profitable use of the BESS is the standby cost associated with keeping the NaS battery on-line, as it must be kept at 300 degrees Celsius at all times, regardless of whether it is being used or not. Standby for the NaS battery online requires approximately 80 MWh/month, costing approximately 28,000 dollars annually. Other relevant costs include a 22,000 dollar annual maintenance contract required for the NaS, and accounting for any losses due to inefficiencies during the operation of the battery. County operations personnel respond to all alarms and visit the BESS on a monthly basis to walk down the site. It estimated this cost approximately 10,000 dollars per year. The total cost of maintaining and keeping the NaS battery on-line for a year, then, is roughly 60,000 dollars.

There are two good reasons to attempt to build quantum bits (qubits) out of silicon. The first is the obvious foundation of classical microelectronics. Although silicon quantum computers would operate in a fundamentally different way from classical computers$-$for example, at cryogenic temperatures$-$still the level of development in material quality, crystal growth, and fabrication methodologies for silicon is unrivaled by any other material in the world. Leveraging even a small fraction of the worldwide investment in silicon for qubit development could potentially put silicon-based qubits far ahead of other solid-state alternatives. The second, less obvious reason for choosing silicon is the remarkably clean magnetic environment witnessed by spins in highly purified and isotopically enriched silicon material. Fortuitously, 95.3% of the naturally occurring isotopes of Si nuclei (²⁸Si and ³⁰Si) are spin-0. These nuclei therefore have a “closed shell” of nuclear moments, providing no external magnetic field whatsoever. Add to this the possibility of intrinsic silicon with part-per-billion chemical quality and the system is remarkably close to “vacuum” with respect to magnetic noise properties.

This report documents the completion of milestone STPM12-2 Kokkos User Support Infrastructure. The goal of this milestone was to develop and deploy an initial Kokkos support infrastructure, which facilitates communication and growth of the user community, adds a central place for user documentation and manages access to technical experts. Multiple possible support infrastructure venues were considered and a solution was put into place by Q1 of FY 18 consisting of (1) a Wiki programming guide, (2) github issues and projects for development planning and bug tracking and (3) a “Slack” channel for low latency support communications with the Kokkos user community. Furthermore, the desirability of a cloud based training infrastructure was recognized and put in place in order to support training events.

A potentially attractive way to control nanoparticle assembly is to graft one or more polymers on the nanoparticle, to control the nanoparticle-nanoparticle interactions. When two immiscible polymers are grafted on the nanoparticle, they can microphase separate to form domains at the nanoparticle surface. Here, we computationally investigate the phase behavior of such binary mixed brush nanoparticles in solution, across a large and experimentally relevant parameter space. Specifically, we calculate the mean-field phase diagram, assuming uniform grafting of the two polymers, as a function of the nanoparticle size relative to the length of the grafted chains, the grafting density, the enthalpic repulsion between the grafted chains, and the solvent quality. We find a variety of phases including a Janus phase and phases with varying numbers of striped domains. Using a nonuniform, random distribution of grafting sites on the nanoparticle instead of the uniform distribution leads to the development of defects in the mixed brush structures. Introducing fluctuations as well leads to increasingly defective structures for the striped phases. However, we find that the simple Janus phase is preserved in all calculations, even with the introduction of nonuniform grafting and fluctuations. We conclude that the formation of the Janus phase is more realistic experimentally than is the formation of defect-free multivalent mixed brush nanoparticles.

This report introduces the concepts of Bayesian model selection, which provides a systematic means of calibrating and selecting an optimal model to represent a phenomenon. This has many potential applications, including for comparing constitutive models. The ideas described herein are applied to a model selection problem between different yield models for hardened steel under extreme loading conditions.

Nonequilibrium processes of small systems such as molecular machines are ubiquitous in biology, chemistry, and physics but are often challenging to comprehend. In the past two decades, several exact thermodynamic relations of nonequilibrium processes, collectively known as fluctuation theorems, have been discovered and provided critical insights. These fluctuation theorems are generalizations of the second law and can be unified by a differential fluctuation theorem. Here we perform the first experimental test of the differential fluctuation theorem using an optically levitated nanosphere in both underdamped and overdamped regimes and in both spatial and velocity spaces. We also test several theorems that can be obtained from it directly, including a generalized Jarzynski equality that is valid for arbitrary initial states, and the Hummer-Szabo relation. Our study experimentally verifies these fundamental theorems and initiates the experimental study of stochastic energetics with the instantaneous velocity measurement.

Quantum state tomography on a d-dimensional system demands resources that grow rapidly with d. They may be reduced by using model selection to tailor the number of parameters in the model (i.e., the size of the density matrix). Most model selection methods typically rely on a test statistic and a null theory that describes its behavior when two models are equally good. Here, we consider the loglikelihood ratio. Because of the positivity constraint ρ ≥ 0, quantum state space does not generally satisfy local asymptotic normality (LAN), meaning the classical null theory for the loglikelihood ratio (the Wilks theorem) should not be used. Thus, understanding and quantifying how positivity affects the null behavior of this test statistic is necessary for its use in model selection for state tomography. We define a new generalization of LAN, metric-projected LAN, show that quantum state space satisfies it, and derive a replacement for the Wilks theorem. In addition to enabling reliable model selection, our results shed more light on the qualitative effects of the positivity constraint on state tomography.

Increasingly, cyberspace is the battlefield of choice for twenty first century criminal activity and foreign conflict. This suggests that traditional modeling and simulation approaches have stalled in the information security domain. We propose a game theoretic model based on a multistage model of computer network exploitation (CNE) campaigns comprising reconnaissance, tooling, implant, lateral movement, exfiltration and cleanup stages. In each round of the game, the attacker chooses whether to proceed with the next stage of the campaign, nature decides whether the defender is cognizant of the campaign's progression, and the defender chooses to respond in an active or passive fashion. We propose a dynamic, asymmetric, complete-information, general-sum game to model CNE campaigns and techniques to estimate this game's parameters. Researchers can extend this work to other threat models, and practitioners can use this work for decision support.

Information security is a top priority in government and industry because high consequence cyber incidents continue with regularity. The blue teamers that protect cyber systems cannot stop or even know about all these incidents, so they must take measures to tolerate these incursions in addition to preventing and detecting them. We propose dynamically compartmentalizing subject networks into collaboration zones and limiting the communication between these zones. In this article, we demonstrate this technique's effect on the attacker and the defender for various parameter settings using discrete-time simulation. Based on our results, we conclude that dynamic cyber zone defense is a viable intrusion tolerance technique and should be considered for technology transfer.

A novel strategy for the versatile functionalization of the external surface of metal-organic frameworks (MOFs) has been developed based on the direct coordination of a phenolic-inspired lipid molecule DPGG (1,2-dipalmitoyl-sn-glycero-3-galloyl) with metal nodes/sites surrounding MOF surface. X-ray diffraction and Argon sorption analysis prove that the modified MOF particles retain their structural integrity and porosity after surface modification. Density functional theory calculations reveal that strong chelation strength between the metal sites and the galloyl head group of DPGG is the basic prerequisite for successful coating. Due to the pH-responsive nature of metal-phenol complexation, the modification process is reversible by simple washing in weak acidic water, showing an excellent regeneration ability for water-stable MOFs. Moreover, the colloidal stability of the modified MOFs in the nonpolar solvent allows them to be further organized into 2 dimensional MOF or MOF/polymer monolayers by evaporation-induced interfacial assembly conducted on an air/water interface. Lastly, the easy fusion of a second functional layer onto DPGG-modified MOF cores, enabled a series of MOF-based functional nanoarchitectures, such as MOFs encapsulated within hybrid supported lipid bilayers (so-called protocells), polyhedral core-shell structures, hybrid lipid-modified-plasmonic vesicles and multicomponent supraparticles with target functionalities, to be generated. for a wide range of applications.

We introduce a general model for a network of quantum sensors, and we use this model to consider the following question: When can entanglement between the sensors, and/or global measurements, enhance the precision with which the network can measure a set of unknown parameters? We rigorously answer this question by presenting precise theorems proving that for a broad class of problems there is, at most, a very limited intrinsic advantage to using entangled states or global measurements. Moreover, for many estimation problems separable states and local measurements are optimal, and can achieve the ultimate quantum limit on the estimation uncertainty. This immediately implies that there are broad conditions under which simultaneous estimation of multiple parameters cannot outperform individual, independent estimations. Our results apply to any situation in which spatially localized sensors are unitarily encoded with independent parameters, such as when estimating multiple linear or nonlinear optical phase shifts in quantum imaging, or when mapping out the spatial profile of an unknown magnetic field. We conclude by showing that entangling the sensors can enhance the estimation precision when the parameters of interest are global properties of the entire network.

Magnetoresistive random-access memory (MRAM) is poised to become a next-generation information storage device. Yet, many materials challenges remain unsolved before it can become a widely used memory storage solution. Among them, an urgent need is to identify a material system that is suitable for downscaling and is compatible with low-power logic applications. Self-assembled, vertically aligned La_2/3Sr_1/3MnO₃: ZnO nanocomposites, in which La_2/3Sr_1/3MnO₃ (LSMO) matrix and ZnO nanopillars form an intertwined structure with coincident-site-matched growth occurring between the LSMO and ZnO vertical interfaces, may offer new MRAM applications by combining their superior electric, magnetic ( B ), and optical properties. Here, in this Rapid Communication, we show the results of electrical current induced magnetic hysteresis in magnetoresistance measurements in these nanopillar composites. We observe that when the current level is low, for example, 1 µA, the magnetoresistance displays a linear, negative, nonhysteretic B field dependence. Surprisingly, when a large current is used, I > 10 µA, a hysteretic behavior is observed when the B field is swept in the up and down directions. This hysteresis weakens as the sample temperature is increased. Finally, a possible spin-valve mechanism related to this electrical current induced magnetic hysteresis is proposed and discussed.

Thermophotovoltaics (TPV) is the process by which photons radiated from a thermal emitter are converted into electrical power via a photovoltaic cell. Selective thermal emitters that can survive at temperatures at or above ∼1000°C have the potential to greatly improve the efficiency of TPV energy conversion by restricting the emission of photons with energies below the photovoltaic (PV) cell bandgap energy. In this work, we demonstrated TPV energy conversion using a high-temperature selective emitter, dielectric filter, and 0.6 eV In0.68 Ga0.32 As photovoltaic cell. We fabricated a passivated platinum and alumina frequency-selective surface by conventional stepper lithography. To our knowledge, this is the first demonstration of TPV energy conversion using a metamaterial emitter. The emitter was heated to >1000°C, and converted electrical power was measured. After accounting for geometry, we demonstrated a thermal-to-electrical power conversion efficiency of 24.1 0.9% at 1055°C. We separately modeled our system consisting of a selective emitter, dielectric filter, and PV cell and found agreement with our measured efficiency and power to within 1%. Our results indicate that high-efficiency TPV generators are possible and are candidates for remote power generation, combined heat and power, and heat-scavenging applications.

Herein, we investigate the saturation limits of hydrogen on the (110) and (100) surfaces of tungsten via Density Functional Theory (DFT) and complement our findings with experimental measurements. We present a detailed study of the various stable configurations that hydrogen can adopt upon the surfaces at coverage ratios starting below 1.0, up to the point of their experimental coverage ratios, and beyond. We provide the many low-energy configurations that exist at all coverages along with the energy landscape they form. Our findings allow us to estimate that the saturation limit on each surface exists with one monolayer of hydrogen atoms adsorbed. In the case of (110) this corresponds to a coverage ratio of one hydrogen atom per tungsten atom, while in the case of (100) a full monolayer is present at a coverage ratio of 2.0 hydrogen atoms per tungsten atoms. Preliminary Low Energy Ion Scattering (LEIS) and Direct Recoil Spectroscopy (DRS) measurements complement this work on the W(110) surface. These results and some previously published measurements obtained on the W(100) surface confirm the findings obtained by DFT. In particular, the saturation limits on each surface, the preferred adsorption sites on both surfaces up to saturation, and the reconstruction of the bare and unsaturated (100) surface.

Irradiation-induced void swelling remains a major challenge to nuclear reactor operation. Swelling may take years to initiate and often results in rapid material property degradation once started. Alloy development for advanced nuclear systems will require rapid characterization of the swelling breakaway dose in new alloys, yet this capability does not yet exist. We demonstrate that transient grating spectroscopy (TGS) can detect void swelling in single crystal copper via changes in surface acoustic wave (SAW) velocity. Scanning transmission electron microscopy (STEM) links the TGS-observed changes with void swelling-induced microstructural evolution. These results are considered in the context of previous work to suggest that in situ TGS will be able to rapidly determine when new bulk materials begin void swelling, shortening alloy development and testing times.

For this study, cells based on nickel manganese cobalt oxide (NMC)/graphite electrodes, which contained polyvinylidene difluoride (PVDF) binders in the electrodes, were systematically charged to 100, 120, 140, 160, 180, and 250% state of charge (SOC). Characterization of the anodes by inductively-coupled-plasma mass spectrometry (ICP-MS), X-ray photoelectron spectroscopy (XPS), and high-performance liquid chromatography coupled with electrospray ionization mass spectrometry (HPLC-ESI-MS) showed several extent-of-overcharge-dependent trends. The concentrations (by wt) of nickel, manganese, and cobalt in the negative electrode increased with SOC, but the metals remained in the same ratio as that of the positive. Electrolyte reaction products, such as LiF:LiPO₃, increased with overcharge, as expected. Three organic products were found by HPLC-ESI-MS. From an analysis of the mass spectra, two of these compounds seem to be organophosphates, which were formed by the reaction of polymerized electrolyte decomposition products and PF₃ or O=PF₃. Their concentration tended to reach a constant ratio. The third was seen at 250% SOC only.

The transfer Hamiltonian tunneling current is derived in a time-dependent density matrix formulation and is used to examine photon-assisted tunneling. Bardeen's tunneling expression arises as the result of first-order perturbation theory in a mean-field expansion of the density matrix. Photon-assisted tunneling from confined electromagnetic fields in the forbidden tunnel barrier region occurs due to time-varying polarization and wave-function overlap in the gap which leads to a nonzero tunneling current in asymmetric device structures, even in an unbiased state. The photon energy is seen to act as an effective temperature-dependent bias in a uniform barrier asymmetric tunneling example problem. Higher-order terms in the density matrix expansion give rise to multiphoton enhanced tunneling currents that can be considered an extension of nonlinear optics where the nonlinear conductance plays a similar role as the nonlinear susceptibilities in the continuity equations.

Defect formation in LiF, which is used as an observation window in ramp and shock experiments, has significant effects on its transmission properties. Given the extreme conditions of the experiments it is hard to measure the change in transmission directly. Using molecular dynamics, we estimate the change in conductivity as a function of the concentration of likely point and extended defects using a Green-Kubo technique with careful treatment of size effects. With this data, we form a model of the mean behavior and its estimated error; then, we use this model to predict the conductivity of a large sample of defective LiF resulting from a direct simulation of ramp compression as a demonstration of the accuracy of its predictions. Given estimates of defect densities in a LiF window used in an experiment, the model can be used to correct the observations of thermal energy through the window. In addition, the methodology we develop is extensible to modeling, with quantified uncertainty, the effects of a variety of defects on the thermal conductivity of solid materials.

Abstract not provided.

This report provides an overview of a workshop held on July 27-28, 2016 at Sandia National Laboratories in Albuquerque to itemize the DOE laboratory capabilties and provide a high level organization of those capabilties into a full evaluation framework for new computing paradigms that spans from fundamental breakthroughs in materials and devices to full system architectures and software environments.

By using multiple growth steps that separate the nucleation and growth processes, we show that nearly intrinsic InN single nanocrystals of high optical quality can be formed on patterned GaN nanowire arrays by molecular beam epitaxy. The InN nanostructures form into well-defined hexagonal prisms with pyramidal tops. Micro-photoluminescence (μ-PL) is carried out at low temperature (LT: 28.2 K) and room temperature (RT: 285 K) to gauge the relative material quality of the InN nanostructures. Nanopyramidal prisms grown using a three-step growth method are found to show superior quantum efficiency. Excitation and temperature dependent μ-PL demonstrates the very high quality and nearly intrinsic nature of the ordered InN nanostructure arrays.

A comparison of two fuels demonstrates how analysis of ˙OH and HO₂˙ formation kineticsviathe eigenvalues of a system of simplified kinetic equations can give mechanistic insights.

UiO-66 is a highly stable metal-organic framework (MOF) that has garnered interest for many adsorption applications. For small, nonpolar adsorbates, physisorption is dominated by weak Van der Waals interactions limiting the adsorption capacity. A common strategy to enhance the adsorption properties of isoreticular MOFs, such as UiO-66, is to add functional groups to the organic linker. Low and high pressure O2 isotherms were measured on UiO-66 MOFs functionalized with electron donating and withdrawing groups. It was found that the electron donating effects of -NH2, -OH, and -OCF3 groups enhance the uptake of O2. Interestingly, a significant enhancement in both the binding energy and adsorption capacity of O2 was observed for UiO-66-(OH)2-p, which has two -OH groups para from one another. Density functional theory (DFT) simulations were used to calculate the binding energy of oxygen to each MOF, which trended with the adsorption capacity and agreed well with the heats of adsorption calculated from the Toth model fit to multi-temperature isotherms. DFT simulations also determined the highest energy binding site to be on top of the electron π-cloud of the aromatic ring of the ligand, with a direct trend of the binding energy with low pressure adsorption capacity. Uniquely, DFT found that oxygen molecules adsorbed to UiO-66-(OH)2-p prefer to align parallel to the -OH groups on the aromatic ring. Similar effects for the electron donation of the functional groups were observed for the low pressure adsorption of N2, CH4, and CO2.

The development of antimicrobial-resistant (AMR) bacteria poses a serious worldwide health concern. CRISPR-based antibacterials, however, are a novel and adaptable method for building an arsenal of antibacterials potentially capable of targeting any pathogenic bacteria.

Here, we introduce a meshless method for solving both continuous and discrete variational formulations of a volume constrained, nonlocal diffusion problem. We use the discrete solution to approximate the continuous solution. Our method is nonconforming and uses a localized Lagrange basis that is constructed out of radial basis functions. By verifying that certain inf-sup conditions hold, we demonstrate that both the continuous and discrete problems are well-posed, and also present numerical and theoretical results for the convergence behavior of the method. The stiffness matrix is assembled by a special quadrature routine unique to the localized basis. Combining the quadrature method with the localized basis produces a well-conditioned, symmetric matrix. This then is used to find the discretized solution.

Based on operations prescribed under the paradigm of complex transformation optics (CTO) [F. Teixeira and W. Chew, J. Electromagn. Waves Appl. 13, 665 (1999)JEWAE50920-507110.1163/156939399X01104; F. L. Teixeira and W. C. Chew, Int. J. Numer. Model. 13, 441 (2000)0894-337010.1002/1099-1204(200009/10)13:5%3C441::AID-JNM376%3E3.0.CO;2-J; H. Odabasi, F. L. Teixeira, and W. C. Chew, J. Opt. Soc. Am. B 28, 1317 (2011)JOBPDE0740-322410.1364/JOSAB.28.001317; B.-I. Popa and S. A. Cummer, Phys. Rev. A 84, 063837 (2011)PLRAAN1050-294710.1103/PhysRevA.84.063837], it was recently shown in [G. Castaldi, S. Savoia, V. Galdi, A. Alù, and N. Engheta, Phys. Rev. Lett. 110, 173901 (2013)PRLTAO0031-900710.1103/PhysRevLett.110.173901] that a complex source point (CSP) can be mimicked by parity-time (PT) transformation media. Such coordinate transformation has a mirror symmetry for the imaginary part, and results in a balanced loss/gain metamaterial slab. A CSP produces a Gaussian beam and, consequently, a point source placed at the center of such a metamaterial slab produces a Gaussian beam propagating away from the slab. Here, we extend the CTO analysis to nonsymmetric complex coordinate transformations as put forth in [S. Savoia, G. Castaldi, and V. Galdi, J. Opt. 18, 044027 (2016)2040-897810.1088/2040-8978/18/4/044027] and verify that, by using simply a (homogeneous) doubly anisotropic gain-media metamaterial slab, one can still mimic a CSP and produce Gaussian beam. In addition, we show that a Gaussian-like beams can be produced by point sources placed outside the slab as well. By making use of the extra degrees of freedom (the real and imaginary parts of the coordinate transformation) provided by CTO, the near-zero requirement on the real part of the resulting constitutive parameters can be relaxed to facilitate potential realization of Gaussian-like beams. We illustrate how beam properties such as peak amplitude and waist location can be controlled by a proper choice of (complex-valued) CTO Jacobian elements. In particular, the beam waist location may be moved bidirectionally by allowing for negative entries in the Jacobian (equivalent to inducing negative refraction effects). These results are then interpreted in light of the ensuing CSP location.

We conduct a global sensitivity analysis (GSA) of the Energy Exascale Earth System Model (E3SM), land model (ELM) to calculate the sensitivity of five key carbon cycle outputs to 68 model parameters. This GSA is conducted by first constructing a Polynomial Chaos (PC) surrogate via new Weighted Iterative Bayesian Compressive Sensing (WIBCS) algorithm for adaptive basis growth leading to a sparse, high-dimensional PC surrogate with 3,000 model evaluations. The PC surrogate allows efficient extraction of GSA information leading to further dimensionality reduction. The GSA is performed at 96 FLUXNET sites covering multiple plant functional types (PFTs) and climate conditions. About 20 of the model parameters are identified as sensitive with the rest being relatively insensitive across all outputs and PFTs. These sensitivities are dependent on PFT, and are relatively consistent among sites within the same PFT. The five model outputs have a majority of their highly sensitive parameters in common. A common subset of sensitive parameters is also shared among PFTs, but some parameters are specific to certain types (e.g., deciduous phenology). The relative importance of these parameters shifts significantly among PFTs and with climatic variables such as mean annual temperature.

Marine renewable energy devices require mooring and foundation systems that suitable in terms of device operation and are also robust and cost effective. In the initial stages of mooring and foundation development a large number of possible configuration permutations exist. Filtering of unsuitable designs is possible using information specific to the deployment site (i.e. bathymetry, environmental conditions) and device (i.e. mooring and/or foundation system role and cable connection requirements). The identification of a final solution requires detailed analysis, which includes load cases based on extreme environmental statistics following certification guidance processes. Static and/or quasi-static modelling of the mooring and/or foundation system serves as an intermediate design filtering stage enabling dynamic time-domain analysis to be focused on a small number of potential configurations. Mooring and foundation design is therefore reliant on logical decision making throughout this stage-gate process. The open-source DTOcean (Optimal Design Tools for Ocean Energy Arrays) Tool includes a mooring and foundation module, which automates the configuration selection process for fixed and floating wave and tidal energy devices. As far as the authors are aware, this is one of the first tools to be developed for the purpose of identifying potential solutions during the initial stages of marine renewable energy design. While the mooring and foundation module does not replace a full design assessment, it provides in addition to suitable configuration solutions, assessments in terms of reliability, economics and environmental impact. This article provides insight into the solution identification approach used by the module and features the verification of both the mooring system calculations and the foundation design using commercial software. Several case studies are investigated: a floating wave energy converter and several anchoring systems. It is demonstrated that the mooring and foundation module is able to provide device and/or site developers with rapid mooring and foundation design solutions to appropriate design criteria.