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At least 451 records · Page 25

Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe

Nodal-line semimetals feature topologically protected band crossings between the bulk valence and conduction bands that extend along a finite dimension in the form of a line or a loop. While ZrSiS and similar materials have attracted extensive research as hosts for the nodal-line semimetallic phase, an alternative avenue has emerged in the form of isostructural rare-earth (RE)-based RESbTe materials. Such systems possess intriguing potentialities for harboring elements of magnetic ordering and electronic correlations owing to the presence of 4f electrons intrinsic to the RE elements. In this study, we have carried out angle-resolved photoemission spectroscopy (ARPES) and thermodynamic measurements in conjunction with first-principles computations on PrSbTe to elucidate its electronic structure and topological characteristics. Magnetic and thermal characterizations indicate the presence of well-localized 4f states with the absence of any discernible phase transition down to 2 K. The ARPES results reveal the presence of gapless Dirac crossings that correspond to a nodal-line along the X-R direction in the three-dimensional Brillouin zone. Furthermore, Dirac crossing that makes up the nodal line, which forms a diamond-shaped nodal plane centered at the center of the Brillouin zone, is also identified within the experimental resolution. In conclusion, this study on the electronic structure of PrSbTe contributes to the understanding of the pivotal role played by spin-orbit coupling in the context of the RESbTe family of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Status Report on the Molten Salt Thermodynamic Database (MSTDB) Development (FY20)

The current status of the Molten Salt Thermodynamic Database (MSTDB) is reported. While a series of informational exchange meetings with Moten Salt Reactor (MSR) developers has given the NEAMS program insight into the systems of interest, the current effort is devoted to mining data already available in the literature for continued development of MSTDB. Many relevant systems have not been previously studied. Therefore, once the data from the literature is completely reviewed, curated, and used as inputs for MSTDB, new thermodynamic values will need to be generated using computational and experimental approaches.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Studying Cloud and Radiative Impacts Through an Improved Physically Based Representation of Organic Aerosol in a Large-Scale Model (WRF-Chem) (Final Report)

The work performed under this award resulted in the development of a computationally-efficient kinetic model to simulate the chemistry, thermodynamics, and microphysics of organic aerosol. Versions of the kinetic model were used to study a suite of aerosol processes including, multigenerational gas-phase chemistry, phase-state influenced gas/particle partitioning, heterogeneous oxidation, oligomerization reactions, and experimental artifacts. The kinetic model has now been implemented into a regional chemistry-climate model (WRF-Chem) to further study the formation, evolution, properties, and spatiotemporal distribution of organic aerosol at urban, regional, and global scales.

54 ENVIRONMENTAL SCIENCES↗

Computational Materials Design for Ceramic Nuclear Waste Forms Using Machine Learning, First-Principles Calculations, and Kinetics Rate Theory

Ceramic waste forms are designed to immobilize radionuclides for permanent disposal in geological repositories. One of the principal criteria for the effective incorporation of waste elements is their compatibility with the host material. In terms of performance under environmental conditions, the resistance of the waste forms to degradation over long periods of time is a critical concern when they are exposed to natural environments. Due to their unique crystallographic features and behavior in nature environment as exemplified by their natural analogues, ceramic waste forms are capable of incorporating problematic nuclear waste elements while showing promising chemical durability in aqueous environments. Recent studies of apatite- and hollandite-structured waste forms demonstrated an approach that can predict the compositions of ceramic waste forms and their long-term dissolution rate by a combination of computational techniques including machine learning, first-principles thermodynamics calculations, and modeling using kinetic rate equations based on critical laboratory experiments. By integrating the predictions of elemental incorporation and degradation kinetics in a holistic framework, the approach could be promising for the design of advanced ceramic waste forms with optimized incorporation capacity and environmental degradation performance. Such an approach could provide a path for accelerated ceramic waste form development and performance prediction for problematic nuclear waste elements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Energy Conversion Alternatives Study (ECAS), Westinghouse phase 1. Volume 10: Liquid-metal MHD systems

Electric Power Plant costs and efficiencies are presented for two basic liquid-metal cycles corresponding to 922 and 1089 K (1200 and 1500 F) for a commercial applications using direct coal firing. Sixteen plant designs are considered for which major component equipment were sized and costed. The design basis for each major component is discussed. Also described is the overall systems computer model that was developed to analyze the thermodynamics of the various cycle configurations that were considered.

Holman, R. R.↗

A program for calculating turbofan-driven lift-fan propulsion system performance

The performance of a turbofan-powered lift fan propulsion system for vertical takeoff and landing (VTOL) aircraft is calculated. The program formulation consists of taking bleed air from a turbofan engine, heating the bleed air in an interburner, and passing it through a tip turbine to drive a lift fan. Two options are available: bleed air from the engine exhaust, or bleed air that has passed through the engine fan only. This computer program will benefit persons unfamiliar with the thermodynamics of engine cycle analysis.

Tauber, M. E.↗

Protostellar formation in rotating interstellar clouds. IV Nonisothermal collapse

Radiative transfer in the Eddington approximation is included in a multidimensional, self-gravitational, hydrodynamical computer code. Details of the numerical solution and thermodynamic relations are given. Comparison calculations with previous spherically symmetrical models of protostellar collapse are used to validate the basic approach and the artifices which allow the explicit hydrodynamics code to follow the accretion of gas onto a quasi-equilibrium core. A series of axisymmetric models is used to investigate the importance of rotation in collapsing clouds, as the initial amount of angular momentum is lowered, with an emphasis on the possible formation of rings. Rings readily form even in the nonisothermal regime except for very low initial angular momenta; even these clouds may experience ring formation prior to reaching stellar densities. The models imply that other effects (such as gravitational torques or turbulent viscosity) may be necesary to avoid binary formation and thus result in a presolar nebula consistent with the assumptions of either Safronov or Cameron.

Boss, A. P.↗

TRASYS for Beginners

Self-teaching manual designed for first-time users of TRASYS (Thermal Radiation Analysis System), computer program widely used by engineers involved in thermodynamic analyses. Simpler than full TRASYS manual: Readers need no previous knowledge of program or of FORTRAN language in which it is written. Self-teaching manual gives specific instructions in operation of program and three step-by-step examples.

So, K. T.↗

Vapor Growth of Alloy-Type Semiconductor Crystals

The present effort is part of a continuing research program directed towards the investigation of basic vapor transport phenomena and of crystal growth properties of electronic materials. The primary purpose of ground-based studies is the development and definition of optimum experimental parameters for flight experiments. The ground-based effort includes the investigation of gravity-driven convection effects on mass transport rates and on crystal morphology for different orientations of the density gradient with respect to the gravity vector, and as a function of pressure and of temperature. In addition to the experimental tasks, theoretical efforts involve the quantitative thermodynamic analysis of the systems under investigation, the computation of fluid dynamic parameters, and the consideration of other possible effects on fluid flow under vertical, stabilizing and microgravity conditions. The specific experiments to be performed in a microgravity environment include the investigation of vapor transport and crystal growth phenomena of the GeSe-Xenon system and of the mass flux and growth of bulk and layer-type crystals of Hg sub (1-x) Cd sub x Te using HgI as a transport agent.

Wiedemeier, H.↗

Flux-split algorithms for flows with non-equilibrium chemistry and vibrational relaxation

The present consideration of numerical computation methods for gas flows with nonequilibrium chemistry thermodynamics gives attention to an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Flux-splitting procedures are developed for the fully-coupled inviscid equations encompassing fluid dynamics and both chemical and internal energy-relaxation processes. A fully coupled and implicit large-block structure is presented which embodies novel forms of flux-vector split and flux-difference split algorithms valid for nonequilibrium flow; illustrative high-temperature shock tube and nozzle flow examples are given.

Grossman, B.↗

Utilization of recently developed codes for high power Brayton and Rankine cycle power systems

Two recently developed FORTRAN computer codes for high power Brayton and Rankine thermodynamic cycle analysis for space power applications are presented. The codes were written in support of an effort to develop a series of subsystem models for multimegawatt Nuclear Electric Propulsion, but their use is not limited just to nuclear heat sources or to electric propulsion. Code development background, a description of the codes, some sample input/output from one of the codes, and state future plans/implications for the use of these codes by NASA's Lewis Research Center are provided.

Doherty, Michael P.↗

An ab initio benchmark study of the H + CO --> HCO reaction

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and multireference methods are compared and contrasted. The coupled cluster method RCCSD(T) was found to be in very good agreement with Davidson-corrected internally-contracted multireference configuration interaction (MRCI+Q). Second-order Moller-Plesset perturbation theory (MP2) was also employed. The estimated complete basis set (CBS) limits for the barrier height (in kcal/mol) for the five methods, including harmonic zero-point energy corrections, are MP2, 4.66; RCCSD, 4.78; RCCSD(T), 4.15; MRCI, 5.10; and MRCI+Q, 4.07. Similarly, the estimated CBS limits for the ergicity of the reaction are: MP2, -17.99; RCCSD, -13.34; RCCSD(T), -13.79; MRCI, -11.46; and MRCI+Q, -13.70. Additional basis set explorations for the RCCSD(T) method demonstrate that aug-cc-pVTZ sets, even with some functions removed, are sufficient to reproduce the CBS limits to within 0.1-0.3 kcal/mol.

NASA Discipline Exobiology↗

Designing Molten Salt Eutectics

Designing stable electrolytes with target properties is an important challenge in realizing next generation energy storage devices. Molten salt eutectics-based electrolytes are known for their stability with minimal parasitic reactions when compared to traditional organic electrolytes and are an attractive option for different battery chemistries. The operating temperature of the molten salt batteries depends on the melting temperature of the eutectic and hence there is a necessity to discover novel low melting temperature molten salt eutectic mixtures for energy storage applications. In this work we develop a high throughput computational screening approach for molten salt mixtures using thermodynamic modeling and machine learning (ML). COSMO-SAC model and ML approaches were independently developed based on the existing experimental data and these models were further used to predict the eutectic melting temperature and composition of several new binary, ternary, and quaternary mixtures. We show that combining ML and thermodynamic modeling strategies is effective in exploring the vast design space of molten salt mixtures.

Ashwin Ravichandran↗

Thermodynamic Modeling of Intrinsic Defects in MnBi₂Te₄

This repository contains the computational data supporting the manuscript titled “The critical role of intrinsic defects and many-body interactions on the stability of MnBi₂Te₄.” It includes: 1. DFT data generated using VASP, used for training and benchmarking electronic structure models. 2. Quantum Monte Carlo (QMC) data produced with QMCPACK, used to apply many-body corrections and validate the electronic and magnetic properties of MnBi₂Te₄. 3. Relevant scripts used to run, analyze, and process the calculations, enabling reproducibility and transparency of the workflows.

36 MATERIALS SCIENCE↗

Thermodynamic properties of UF sub 6 measured with a ballistic piston compressor

From experiments performed with a ballistic piston compressor, certain thermodynamic properties of uranium hexafluoride were investigated. Difficulties presented by the nonideal processes encountered in ballistic compressors are discussed and a computer code BCCC (Ballistic Compressor Computer Code) is developed to analyze the experimental data. The BCCC unfolds the thermodynamic properties of uranium hexafluoride from the helium-uranium hexafluoride mixture used as the test gas in the ballistic compressor. The thermodynamic properties deduced include the specific heat at constant volume, the ratio of specific heats for UF6, and the viscous coupling constant of helium-uranium hexafluoride mixtures.

Sterritt, D. E.↗

Experimental and Computational Studies of Crystal Nucleation in Composition Gradients (Final Report)

The major goals of this project were to develop and validate a predictive nucleation model that incorporates composition gradients and is applicable to a large range of metallic systems which form both stochiometric and non-stochiometric compounds. Computationally we planned to expand the extent of thermodynamics-based theories and lay the groundwork to improve the general understanding and predictive capabilities of the role that gradients play in phase formation, glass formability and stability, and nucleation and growth events. To address these goals, we used Molecular Dynamics (MD) simulations and both isothermal and isochronal nanocalorimetric experiments on amorphous phases with a controlled composition gradient with the hopes of validating and improving the classical nucleation model and its use in solid solutions. While the computations were successful and identified ways to improve the classical nucleation model, the in situ nanocalorimetry studies proved very challenging due to unexpected difficulties in fabricating effective calorimeters and samples. Thus, we could not experimentally validate our predicted influence of composition gradients on nucleation. Nonetheless, important insights were gained and modifications to the classical nucleation theory were suggested.

36 MATERIALS SCIENCE↗

A decade of computer simulations for space shuttle aerodynamics

Ten years ago computer simulations of the flow field around the Space Shuttle Orbiter were limited to inviscid calculations for the windward side of the forebody and viscous calculations for selected 2-D problems. Advances in computer hardware and numerical methods during the past ten years made it possible to calculate viscous flow over the complete orbiter configuration at angle of attack. The equations solved are the Reynolds-averaged, Navier-Stokes equation, simplified by either the thin-layer or parabolized approximation. An algebraic eddy viscosity model is used for turbulent flow. The free stream is assumed to be a perfect gas for wind tunnel conditions and a real gas in thermodynamic equilibrium for flight conditions. Four examples of recent computer simulations are presented. Flow field results include oil flow patterns on the surface and Mach number contours, isobars, and cross-flow velocity vectors in the shock layer.

Inouye, Mamoru↗

A decade of computer simulations for Space Shuttle aerodynamics

Ten years ago computer simulations of the flow field around the Space Shuttle Orbiter were limited to inviscid calculations for the windward side of the forebody and viscous calculations for selected 2-D problems. Advances in computer hardware and numerical methods during the past ten years made it possible to calculate viscous flow over the complete orbiter configuration at angle of attack. The equations solved are the Reynolds-averaged, Navier-Stokes equation, simplified by either the thin-layer or parabolized approximation. An algebraic eddy viscosity model is used for turbulent flow. The free stream is assumed to be a perfect gas for wind tunnel conditions and a real gas in thermodynamic equilibrium for flight conditions. Four examples of recent computer simulations are presented. Flow field results include oil flow patterns on the surface and Mach number contours, isobars, and cross-flow velocity vectors in the shock layer.

Inouye, Mamoru↗