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At least 1,027 records · Page 57

Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

The Fe-Co-Cr-Ni quaternary system has been studied extensively in the past decade, not only because of the superior properties achieved like high tensile ductility and fracture toughness, but also it is the foundation for the development of FeCrCoNi-based HEAs. However, most of the investigations are mainly focusing on the equiatomic and semi-equiatomic compositions. The physical properties of non-equiatomic compositions are barely explored. In the current work, the ab initio approach is adopted to predict the lattice parameter, structure stabilities, elastic properties, and enthalpy of formations of fcc Fe-Cr-Co-Ni HEA single crystals with the special quasirandom structure (SQS) method. To expand the design of Fe-Co-Cr-Ni HEAs into a full composition range, the current simulations cover all the binaries, ternaries, and the whole quaternary system. The 2-D composition-property contour diagrams are created to show the physical properties in the ternary and quaternary systems. Furthermore, our investigation shows that the fcc alloys' lattice parameter increases with the addition of Fe and Cr and decreases with Ni and Co. In addition to the enthalpy of formation at o K, the shape distortion rate is proposed to be another essential parameter to evaluate crystal stability. The results show the addition of Cr would destabilize the fcc lattice and cause symmetry breaking. Finally, the result of Pugh’s ratio shows that most of the fcc alloys show ductile behavior (P > 1.75), especially for the alloys around Fe 3 Ni, FeCo, and Fe 2 NiCo (P > 2.5). The brittle behavior (P < 1.75) is located around Fe 3 Cr and Fe 2 CoCr. Meanwhile, Cr 2 NiCo and Cr 2 FeNiCo are considered promising compositions to be tried and verified experimentally because of the higher bulk modulus and moderate shear modulus.

36 MATERIALS SCIENCE↗

The role of pre-existing heterogeneities in materials under shock and spall

There has been a challenge for many decades to understand how heterogeneities influence the behavior of materials under shock loading, eventually leading to spall formation and failure. Experimental, analytical, and computational techniques have matured to the point where systematic studies of materials with complex microstructures under shock loading and the associated failure mechanisms are feasible. This is enabled by more accurate diagnostics as well as characterization methods. As interest in complex materials grows, understanding and predicting the role of heterogeneities in determining the dynamic behavior becomes crucial. Early computational studies, hydrocodes, in particular, historically preclude any irregularities in the form of defects and impurities in the material microstructure for the sake of simplification and to retain the hydrodynamic conservation equations. Contemporary computational methods, notably molecular dynamics simulations, can overcome this limitation by incorporating inhomogeneities albeit at a much lower length and time scale. This review discusses literature that has focused on investigating the role of various imperfections in the shock and spall behavior, emphasizing mainly heterogeneities such as second-phase particles, inclusions, and voids under both shock compression and release. Pre-existing defects are found in most engineering materials, ranging from thermodynamically necessary vacancies, to interstitial and dislocation, to microstructural features such as inclusions, second phase particles, voids, grain boundaries, and triple junctions. This literature review explores the interaction of these heterogeneities under shock loading during compression and release. Systematic characterization of material heterogeneities before and after shock loading, along with direct measurements of Hugoniot elastic limit and spall strength, allows for more generalized theories to be formulated. Further, continuous improvement toward time-resolved, in situ experimental data strengthens the ability to elucidate upon results gathered from simulations and analytical models, thus improving the overall ability to understand and predict how materials behave under dynamic loading.

36 MATERIALS SCIENCE↗

Melting diamond in the diamond cell by laser-flash heating

The phase behavior of carbon at high pressure and the search for carbon structures denser than diamond has been explored for decades showing large discrepancies, with many fundamental questions remaining unresolved. Here we show evidence of melting above the graphite-diamond-liquid (GDL) triple point (~13 GPa, 4000 K) up to 50 GPa on samples recovered from single flash-heating events using spectroscopic and electron microscopic methods. The results show that for all pressures, diamond melts below the triple point temperature contradicting previous studies, most of which predict a positive slope of the melting curve.

36 MATERIALS SCIENCE↗

STRIDES: automated uniform models for 30 quadruply imaged quasars

ABSTRACT Gravitational time delays provide a powerful one-step measurement of H0, independent of all other probes. One key ingredient in time-delay cosmography are high-accuracy lens models. Those are currently expensive to obtain, both, in terms of computing and investigator time (105–106 CPU hours and ∼0.5–1 yr, respectively). Major improvements in modelling speed are therefore necessary to exploit the large number of lenses that are forecast to be discovered over the current decade. In order to bypass this roadblock, we develop an automated modelling pipeline and apply it to a sample of 31 lens systems, observed by the Hubble Space Telescope in multiple bands. Our automated pipeline can derive models for 30/31 lenses with few hours of human time and <100 CPU hours of computing time for a typical system. For each lens, we provide measurements of key parameters and predictions of magnification as well as time delays for the multiple images. We characterize the cosmography-readiness of our models using the stability of differences in the Fermat potential (proportional to time delay) with respect to modelling choices. We find that for 10/30 lenses, our models are cosmography or nearly cosmography grade (<3 per cent and 3–5 per cent variations). For 6/30 lenses, the models are close to cosmography grade (5–10 per cent). These results utilize informative priors and will need to be confirmed by further analysis. However, they are also likely to improve by extending the pipeline modelling sequence and options. In conclusion, we show that uniform cosmography grade modelling of large strong lens samples is within reach.

79 ASTRONOMY AND ASTROPHYSICS↗

Rethinking U.S. Biosecurity Strategy for the Decade Ahead (Workshop Summary)

The Center for Global Security Research (CGSR) at Lawrence Livermore National Laboratory (LLNL) hosted a workshop titled, “Rethinking U.S. Biosecurity Strategy for the Decade Ahead” on October 27-29, 2020. The workshop included participants from the policy, military, and technical communities in the United States as well as from U.S. allies. The workshop, convened virtually due to the ongoing global COVID-19 pandemic, was a close collaboration between CGSR and the Physical Life Sciences (PLS) Directorate at LLNL. While the scope of conference extended beyond current circumstances to include precedents and predictions for both public health and bioweapons, contemporary events weighed heavily on the discussion participants.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Evaluation of the PhaseNet Model Applied to the IMS Seismic Network

Producing a complete and accurate set of signal detections is essential for automatically building and characterizing seismic events of interest for nuclear explosion monitoring. Signal detection algorithms have been an area of research for decades, but still produce large quantities of false detections and misidentify real signals that must be detected to produce a complete global catalog of events of interest. Deep learning methods have shown promising capabilities in effectively characterizing seismic signals for complex tasks such as identifying phase arrival times. We use the PhaseNet model, a UNet-based Neural Network, trained on local distance data from northern California to predict seismic arrivals on data from the International Monitoring System (IMS) global network. We use an analyst-curated bulletin generated from this data set to compare the performance of PhaseNet to that of the Short-Term Average/Long-Term Average (STA/LTA) algorithm. We find that PhaseNet has the potential of outperforming traditional processing methods and recommend the training of a new model with the IMS data to achieve optimal performance.

58 GEOSCIENCES↗

Resolving glacial isostatic adjustment (GIA) in response to modern and future ice loss at marine grounding lines in West Antarctica

Accurate glacial isostatic adjustment (GIA) modelling in the cryosphere is required for interpreting satellite, geophysical and geological records and for assessing the feedbacks of Earth deformation and sea-level change on marine ice-sheet grounding lines. GIA modelling in areas of active ice loss in West Antarctica is particularly challenging because the ice is underlain by laterally varying mantle viscosities that are up to several orders of magnitude lower than the global average, leading to a faster and more localised response of the solid Earth to ongoing and future ice-sheet retreat and necessitating GIA models that incorporate 3-D viscoelastic Earth structure. Improvements to GIA models allow for computation of the viscoelastic response of the Earth to surface ice loading at sub-kilometre resolution, and ice-sheet models and observational products now provide the inputs to GIA models at comparably unprecedented detail. However, the resolution required to accurately capture GIA in models remains poorly understood, and high-resolution calculations come at heavy computational expense. We adopt a 3-D GIA model with a range of Earth structure models based on recent seismic tomography and geodetic data to perform a comprehensive analysis of the influence of grid resolution on predictions of GIA in the Amundsen Sea Embayment (ASE) in West Antarctica. Through idealised sensitivity testing down to sub-kilometre resolution with spatially isolated ice loading changes, we find that a grid resolution of ~$\frac{1}{3}$ of the radius of the load or higher is required to accurately capture the elastic response of the Earth. However, when we consider more realistic, spatially coherent ice loss scenarios based on modern observational records and future ice-sheet model projections and adopt a viscoelastic Earth, we find that predicted deformation and sea-level change along the grounding line converge to within 5 % with grid resolutions of 7.5 km or higher, and to within 2% for grid resolutions of 3.75 km and higher, even when the input ice model is on a 1 km grid. Furthermore, we show that low mantle viscosities beneath the ASE lead to viscous deformation that contributes to the instrumental record on decadal timescales and equals or dominates over elastic effects by the end of the 21st century. Our findings suggest that for the range of resolutions of 1.9–15 km that we considered, the error due to adopting a coarser grid in this region is negligible compared to the effect of neglecting viscous effects and the uncertainty in the adopted mantle viscosity structure.

54 ENVIRONMENTAL SCIENCES↗

Decadal Variation of the Number of El Nino Onsets and El Nino-Related Months and Estimating the Likelihood of El Nino Onset in a Warming World

Examination of the decadal variation of the number of El Nino onsets and El Nino-related months for the interval 1950-2008 clearly shows that the variation is better explained as one expressing normal fluctuation and not one related to global warming. Comparison of the recurrence periods for El Nino onsets against event durations for moderate/strong El Nino events results in a statistically important relationship that allows for the possible prediction of the onset for the next anticipated El Nino event. Because the last known El Nino was a moderate event of short duration (6 months), having onset in August 2006, unless it is a statistical outlier, one expects the next onset of El Nino probably in the latter half of 2009, with peak following in November 2009-January 2010. If true, then initial early extended forecasts of frequencies of tropical cyclones for the 2009 North Atlantic basin hurricane season probably should be revised slightly downward from near average-to-above average numbers to near average-to-below average numbers of tropical cyclones in 2009, especially as compared to averages since 1995, the beginning of the current high-activity interval for tropical cyclone activity.

Wilson, Robert M.↗

The Solid Electrolyte Interphase Dispersion Can Predict Cycle and Calendar Lifetimes in Silicon Anodes for Lithium-Ion Batteries

The solid electrolyte interphase (SEI) plays a critical role in lithium-ion battery (LIB) anodes. It is responsible for passivating the reactive surface of lithiated anodes against degradation of the electrolyte which enables long cycle and calendar lifetimes for LIBs. This role is especially important in high energy density anodes like silicon, that undergo massive volumetric changes during electrochemical cycling. The mechanism by which the SEI performs this role, however, is not clear which makes designing an SEI to passivate silicon anodes impossible. Through decades of research, dozens of chemical species have been identified within the SEI ranging from inorganic solids to polymeric coatings all of which simultaneously exist in a 'mosaic' composition at the anode surface. This mosaic creates a highly dispersive environment in which electrostatic screening of the anode surface from the electrolyte is not always complete. Here, we present an electrochemical technique to directly test the dispersion at the anode surface. We use this technique to screen more than 20 different electrolytes against silicon anodes and find correlations between both the cycle life and calendar life. The insights from this study offer a new framework to think about the SEI and a rapid screening method to test novel electrode/electrolyte combinations.

battery↗

Sonic Boom: Six Decades of Research

Sonic booms generated by aircraft traveling at supersonic speeds have been the subject of extensive aeronautics research for over 60 years. Hundreds of papers have been published that document the experimental and analytical research conducted during this time period. The purpose of this publication is to assess and summarize this work and establish the state-of-the-art for researchers just entering the field, or for those interested in a particular aspect of the subject. This publication consists of ten chapters that cover the experimental and analytical aspects of sonic boom generation, propagation and prediction with summary remarks provided at the end of each chapter. Aircraft maneuvers, sonic boom minimization, simulation techniques and devices as well as human, structural, and other responses to sonic booms are also discussed. The geometry and boom characteristics of various low-boom concepts, both large civil transports and smaller business-jet concepts, are included. The final chapter presents an assessment of civilian supersonic overland flight and highlights the need for continued research and a low-boom demonstrator vehicle. Summary remarks are provided at the end of each chapter. The studies referenced in this publication have been drawn from over 500 references.

Domenic J Maglieri↗

An Improved Approach to the Predictability & Reliability of the Onset of Turbulence With Shocks

The construction of numerical schemes for (a) stable and accurate simulation of turbulence with strong shocks, and for (b) obtaining correct propagation speed of discontinuities in the presence of stiff source terms share one important ingredient – minimization of numerical dissipation while maintaining numerical stability. The dual requirements to achieve both numerical stability and minimal numerical dissipation are often conflicting since existing shock capturing schemes were designed mainly to be robust for rapidly developed turbulence-free flows and for shock waves without stiff source term. For the past two decades, Yee and collaborators have focused on an improved understanding of the nonlinear behavior of different high order shock-capturing methods. It was found that even very high order methods without proper nonlinear stability and numerical dissipation control can either numerically smear the onset of turbulence due to excess numerical dissipation, or induce (onset) numerical turbulence that is not physical turbulence due to lack of proper numerical dissipation to improve nonlinear stability for long time integration. Our approach is to combine (I) and (II) below for obtaining the physically correct onset of turbulence with shocks, including problems with stiff source terms: (I) Nonlinear dynamics is utilized to complement the traditional linearized stability theory (Yee & Sweby, Yee et al., Griffiths et al., Lafon & Yee, Yee, Wang et al., Kotov et al. 1990- 2015) in order to (i) Minimize numerically induced false transition to turbulence, (ii) Minimize numerical instability due to long time integration of turbulent flows, (iii) Minimize numerically induced standing wave solutions, and (iv) Minimize wrong propagation of speed of discontinuities due to the presence of stiff source terms. (II) Our recently developed physical preserving (structural preserving) high order methods with improved nonlinear stability & accuracy that are essential in minimizing spurious numerics are used.

HECC↗

Gallium Oxide Techno-Economic Analysis for the Wide Bandgap Semiconductor Market

More than 30% of electrical energy passes through power electronics today with speculation that in the next decade this could grow to 80%. The wide bandgap semiconductor market is already approaching $1 billon USD in 2019 and is projected to be almost $7 billion USD in 2028. Even with its high cost, SiC, is starting to dislodge the incumbent Si technology in some applications, such as hybrid and electric vehicles, due to smaller size, and higher efficiency. We review and report the IHS Markit’s market predictions for wide bandgap semiconductor technologies, and highlight the technoeconomic analysis results for the manufacturing cost of Ga2O3 wafers. Specifically, we focus on the potential for Ga2O3 to be more economically advantageous than SiC using current manufacturing methods and then identify opportunities where research can further reduce the volume cost of Ga2O3 wafers.

28 EE - Advanced Manufacturing Office (EE-5A)↗

Measurements and Model Improvement: Insight into NWP Model Error Using Doppler Lidar and Other WFIP2 Measurement Systems

Abstract Doppler-lidar wind-profile measurements at three sites were used to evaluate NWP model errors from two versions of NOAA’s 3-km-grid HRRR model, to see whether updates in the latest version 4 reduced errors when compared against the original version 1. Nested (750-m grid) versions of each were also tested to see how grid spacing affected forecast skill. The measurements were part of the field phase of the Second Wind Forecasting Improvement Project (WFIP2), an 18-month deployment into central Oregon–Washington, a major wind-energy-producing region. This study focuses on errors in simulating marine intrusions, a summertime, 600–800-m-deep, regional sea-breeze flow found to generate large errors. HRRR errors proved to be complex and site dependent. The most prominent error resulted from a premature drop in modeled marine-intrusion wind speeds after local midnight, when lidar-measured winds of greater than 8 m s −1 persisted through the next morning. These large negative errors were offset at low levels by positive errors due to excessive mixing, complicating the interpretation of model “improvement,” such that the updates to the full-scale versions produced mixed results, sometimes enhancing but sometimes degrading model skill. Nesting consistently improved model performance, with version 1’s nest producing the smallest errors overall. HRRR’s ability to represent the stages of sea-breeze forcing was evaluated using radiation budget, surface-energy balance, and near-surface temperature measurements available during WFIP2. The significant site-to-site differences in model error and the complex nature of these errors mean that field-measurement campaigns having dense arrays of profiling sensors are necessary to properly diagnose and characterize model errors, as part of a systematic approach to NWP model improvement. Significance Statement Dramatic increases in NWP model skill will be required over the coming decades. This paper describes the role of major deployments of accurate profiling sensors in achieving that goal and presents an example from the Second Wind Forecast Improvement Program (WFIP2). Wind-profile data from scanning Doppler lidars were used to evaluate two versions of HRRR, the original and an updated version, and nested versions of each. This study focuses on the ability of updated HRRR versions to improve upon predicting a regional sea-breeze flow, which was found to generate large errors by the original HRRR. Updates to the full-scale HRRR versions produced mixed results, but the finer-mesh versions consistently reduced model errors.

Meteorology & Atmospheric Sciences↗

System and Software Reliability (C103)

Within the last decade better reliability models (hardware. software, system) than those currently used have been theorized and developed but not implemented in practice. Previous research on software reliability has shown that while some existing software reliability models are practical, they are no accurate enough. New paradigms of development (e.g. OO) have appeared and associated reliability models have been proposed posed but not investigated. Hardware models have been extensively investigated but not integrated into a system framework. System reliability modeling is the weakest of the three. NASA engineers need better methods and tools to demonstrate that the products meet NASA requirements for reliability measurement. For the new models for the software component of the last decade, there is a great need to bring them into a form that they can be used on software intensive systems. The Statistical Modeling and Estimation of Reliability Functions for Systems (SMERFS'3) tool is an existing vehicle that may be used to incorporate these new modeling advances. Adapting some existing software reliability modeling changes to accommodate major changes in software development technology may also show substantial improvement in prediction accuracy. With some additional research, the next step is to identify and investigate system reliability. System reliability models could then be incorporated in a tool such as SMERFS'3. This tool with better models would greatly add value in assess in GSFC projects.

Wallace, Dolores↗

Amino Acids from Icy Amines: A Radiation-Chemical Approach to Extraterrestrial Synthesis

Detections of amino acids in meteorites go back several decades, with at least 100 such compounds being reported for the Murchison meteorite alone. The presence of these extraterrestrial molecules raises questions as to their formation, abundance, thermal stability, racemization, and possible subsequent reactions. Although all of these topics have been studied in laboratories, such work often involves many variables and unknowns. This has led us to seek out model systems with which to uncover reaction products, test chemical predictions, and sited light on underlying reaction mechanisms. This presentation will describe one such study, focusing on amino-acid formation in ices.

Dworkin, J. P.↗

Gallium Oxide Techno-Economic Analysis for the Wide Bandgap Semiconductor Market: Preprint

More than 30% of electrical energy passes through power electronics today with speculation that in the next decade this could grow to 80%. The wide bandgap semiconductor market is already approaching $1 billon USD in 2019 and is projected to be almost $7 billion USD in 2028. Even with its high cost, SiC, is starting to dislodge the incumbent Si technology in some applications, such as hybrid and electric vehicles, due to smaller size, and higher efficiency. We review and report the IHS Markit’s market predictions for wide bandgap semiconductor technologies, and highlight the techno-economic analysis results for the manufacturing cost of Ga2O3 wafers. Specifically, we focus on the potential for Ga2O3 to be more economically advantageous than SiC using current manufacturing methods and then identify opportunities where research can further reduce the volume cost of Ga2O3 wafers.

economics↗

Evaluation of Extreme Soil Moisture Conditions During the 2020 Sahel Floods and Implications for Disease Outbreaks

The June-October 2020 growing season was characterized by sustained and extreme flooding across the African Sahel. One consequence of flooding events such as this is outbreaks of vector borne diseases (VBDs) which are often associated with climate anomalies. In this study, data from the soil moisture active passive (SMAP) mission is used with other soil moisture and precipitation data to show that the 2020 Sahelian growing season was the most extreme over the past four decades, ranking first in seasonally accumulated precipitation, which on average exceeded the climatology by around 300 mm. VBD outbreaks of Rift Valley fever and Chikungunya followed in Mauritania/Senegal and Chad, respectively. In some cases, soil moisture is a better indicator of VBD outbreak risk than precipitation, which has so far been more commonly used in studies of VBD outbreaks. It is expected that this finding will inform future monitoring and prediction efforts for VBD risk.

54 ENVIRONMENTAL SCIENCES↗

Circumventing thermodynamics to synthesize highly metastable perovskites: nano eggshells of SnHfO 3

Sn(II)-based perovskite oxides, being the subject of longstanding theoretical interest for the past two decades, have been synthesized for the first time in the form of nano eggshell particle morphologies. All past reported synthetic attempts have been unsuccessful owing to their metastable nature, i.e., by their thermodynamic instability towards decomposition to their constituent oxides. A new approach was discovered that finally provides an effective solution to surmounting this intractable synthetic barrier and which can be the key to unlocking the door to many other predicted metastable oxides. A low-melting KSn 2 Cl 5 salt was utilized to achieve a soft topotactic exchange of Sn(II) cations into a Ba-containing perovskite, i.e., BaHfO 3 with particle sizes of ~350 nm, at a low reaction temperature of 200 °C. The resulting particles exhibit nanoshell-over-nanoshell morphologies, i.e., with SnHfO 3 forming as ~20 nm thick shells over the surfaces of the BaHfO 3 eggshell particles. Formation of the metastable SnHfO 3 is found to be thermodynamically driven by the co-production of the highly stable BaCl 2 and KCl side products. Despite this, total energy calculations show that Sn(II) distorts from the A-site asymmetrically and randomly and the interdiffusion has a negligible impact on the energy of the system (i.e., layered vs. solid solution). Additionally, nano eggshell particle morphologies of BaHfO 3 were found to yield highly pure SnHfO 3 for the first time, thus circumventing the intrinsic ion-diffusion limits occurring at this low reaction temperature. In summary, these results demonstrate that the metastability of many theoretically predicted Sn(II)-perovskites can be overcome by leveraging the high cohesive energies of the reactants, the exothermic formation of a stable salt side product, and a shortened diffusion pathway for the Sn(II) cations.

36 MATERIALS SCIENCE↗