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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Impact of Defect Creation and Motion on the Thermodynamics and Large-Scale Reorganization of Self-Assembled Clathrin Lattices

We develop a theoretical model for the thermodynamics and kinetics of clathrin self-assembly. Our model addresses the behavior in two dimensions and can be easily extended to three dimensions, facilitating the study of membrane, surface, and bulk assembly. The clathrin triskelia are modeled as flexible pinwheels that form leg-leg associations and resist bending and stretching deformations. Thus, the pinwheels are capable of forming a range of ring structures, including 5-, 6-, and 7-member rings that are observed experimentally. Our theoretical model employs Brownian dynamics to track the motion of clathrin pinwheels at sufficiently long time scales to achieve complete assembly. Invoking theories of dislocation-mediated melting in two dimensions, we discuss the phase behavior for clathrin self-assembly as predicted by our theoretical model. We demonstrate that the generation of 5-7 defects in an otherwise perfect honeycomb lattice resembles creation of two dislocations with equal and opposite Burgers vectors. We use orientational- and translational-order correlation functions to predict the crystalline-hexatic and hexatic-liquid phase transitions in clathrin lattices. These results illustrate the pivotal role that molecular elasticity plays in the physical behavior of self-assembling and self-healing materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Thermodynamic and Kinetic Modeling of Advanced Nuclear Fuels (Final Report of the LDRD-ER 10-ERD-059)

This project enhanced our theoretical capabilities geared towards establishing the basic science of a high-throughput protocol for the development of advanced nuclear fuel that should couple modern computational materials modeling and simulation tools, fabrication and characterization capabilities, and targeted high throughput performance testing experiments. The successful conclusion of this ER project allowed us to upgrade state-of-the-art modeling codes, and apply these modeling tools to ab initio energetics and thermodynamic assessments of phase diagrams of various mixtures of actinide alloys, propose a tool for optimizing composition of complex alloys for specific properties, predict diffusion behavior in diffusion couples made of actinide and transition metals, include one new equation in the LLNL phase-field AMPE code, and predict microstructure evolution during alloy coring. In FY11, despite limited funding, the team also initiated an experimental activity, with collaboration from Texas A&M University by preparing samples of nuclear fuels in bulk forms and for diffusion couple studies and metallic matrices, and performing preliminary characterization.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

A Thermodynamic Density-Functional Theory and High-Performance Code for Complex Materials with up to Multi-Million-Atom Unit Cells

We propose a unique, all-electron, thermodynamic density functional theory (DFT) code that directly predicts full or partial long-range order in crystalline (defected) solids and their effect on electronic properties via a first-principles mean-field theory, scales linear with number of atoms N per unit-cell [i.e. O(N), due to use of a mathematical-based screening in k-space], and addresses up to 1 million atoms using parallel architectures. Novel O(N) algorithms will be developed to permit this for an all-electron KKR Green's functional density-functional theory code.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Thermodynamic Studies to Support Actinide/Lanthanide Separations

Thermodynamic data on the complexation of Np(V) with HEDTA in a wide pH region were re-modeled by including a dimeric complex species, (NpO 2 ) 2 (OH) 2 L 2 6- where L 3- stands for the fully deprotonated HEDTA ligand and better fits were achieved for the spectrophotometric data. The presence of the dimeric complex species in high pH region was verified for the first time by the EXAFS experiments at Stanford Synchrotron Radiation Laboratory (SSRL).

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2016

Dynamics, thermodynamics, radiation, and cloudiness associated with cumulus-topped marine boundary layers

The overall goal of this project was to improve the understanding of marine boundary clouds by using data collected at the Atmospheric Radiation Measurement (ARM) sites, so that they can be better represented in global climate models (GCMs). Marine boundary clouds are observed regularly over the tropical and subtropical oceans. They are an important element of the Earth’s climate system because they have substantial impact on the radiation budget together with the boundary layer moisture, and energy transports. These clouds also have an impact on large-scale precipitation features like the Inter Tropical Convergence Zone (ITCZ). Because these clouds occur at temporal and spatial scales much smaller than those relevant to GCMs, their effects and the associated processes need to be parameterized in GCM simulations aimed at predicting future climate and energy needs. Specifically, this project’s objectives were to (1) characterize the surface turbulent fluxes, boundary layer thermodynamics, radiation field, and cloudiness associated with cumulus-topped marine boundary layers; (2) explore the similarities and differences in cloudiness and boundary layer conditions observed in the tropical and trade-wind regions; and (3) understand similarities and differences by using a simple bulk boundary layer model. In addition to working toward achieving the project’s three objectives, we also worked on understanding the role played by different forcing mechanisms in maintaining turbulence within cloud-topped boundary layers We focused our research on stratocumulus clouds during the first phase of the project, and cumulus clouds during the rest of the project. Below is a brief description of manuscripts published in peer-reviewed journals that describe results from our analyses.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Thermodynamics Modeling for Actinide Monocarbides and Mononitrides from First Principles

The high-temperature thermodynamical properties for the actinide monocarbides and mononitrides ThC, ThN, UC, UN, PuC, and PuN are calculated from first-principles electronic-structure theory. The electronic structure is modeled with density-functional theory (DFT) and is fully relativistic, including the spin-orbit interaction. Furthermore, the DFT is extended to account for orbital–orbital interactions, by means of a parameter-free orbital-polarization (OP) technique, that has proven to be essential for the 5f electrons in plutonium. Strong anharmonicity and the temperature dependence of the lattice vibrations are captured with the self-consistent ab initio lattice dynamics (SCAILD) method. The calculated free energies and heat capacities are compared to published results from quasi-harmonic (QH) theory, and experiments, where available. For the uranium and plutonium compounds, we make use of CALPHAD assessments to help evaluate the theory. Generally, our anharmonic relativistic approach compares well with both CALPHAD and experiments. For the thorium compounds, our theory is in good accord with QH modeling of the free energy at lower temperatures but for the heat capacity the comparison is less favorable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Thermodynamics of the Nonrelativistic Free-Electron Fermi Gas in One, Two, and Three Dimensions from the Degenerate to the Nondegenerate Temperature Regime

The thermodynamic properties of a nonrelativistic free-electron Fermi gas is of fundamental interest in condensed matter physics. Properties previously studied in three-dimensions (3D) in the lowand high-temperature limits include the internal energy, heat capacity, zero-field magnetic spin susceptibility, and pressure. Here we report solutions for the temperature dependence spanning these two temperature regimes of the chemical potential, internal energy, magnetic susceptibility, and the heat capacity at constant volume in 1D, 2D, and 3D. Also calculated are the pressure, enthalpy, heat capacity at constant pressure, isothermal compressibility, and thermal expansion coefficient versus temperature in 2D and 3D. Of primary interest here are the detailed dimension-dependent crossovers of these properties between the degenerate and nondegenerate temperature regime, which are graphically illustrated for each of the above properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

SPREADING LAYERS IN ACCRETING OBJECTS: ROLE OF ACOUSTIC WAVES FOR ANGULAR MOMENTUM TRANSPORT, MIXING, AND THERMODYNAMICS

Disk accretion at a high rate onto a white dwarf (WD) or a neutron star has been suggested to result in the formation of a spreading layer (SL)—a belt-like structure on the object's surface, in which the accreted matter steadily spreads in the poleward (meridional) direction while spinning down. To assess its basic characteristics, we perform two-dimensional hydrodynamic simulations of supersonic SLs in the relevant morphology with a simple prescription for cooling. We demonstrate that supersonic shear naturally present at the base of the SL inevitably drives sonic instability that gives rise to large-scale acoustic modes governing the evolution of the SL. These modes dominate the transport of momentum and energy, which is intrinsically global and cannot be characterized via some form of local effective viscosity (e.g., α-viscosity). The global nature of the wave-driven transport should have important implications for triggering Type I X-ray bursts in low-mass X-ray binaries. The nonlinear evolution of waves into a system of shocks drives effective rearrangement (sensitively depending on thermodynamical properties of the flow) and deceleration of the SL, which ultimately becomes transonic and susceptible to regular Kelvin–Helmholtz instability. We interpret this evolution in terms of the global structure of the SL and suggest that mixing of the SL material with the underlying stellar fluid should become effective only at intermediate latitudes on the accreting object's surface, where the flow has decelerated appreciably. In the near-equatorial regions the transport is dominated by acoustic waves and mixing is less efficient. We speculate that this latitudinal nonuniformity of mixing in accreting WDs may be linked to the observed bipolar morphology of classical nova ejecta.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

On the Impact Origin of Phobos and Deimos. I. Thermodynamic and Physical Aspects

Phobos and Deimos are the two small moons of Mars. Recent works have shown that they can accrete within an impact-generated disk. However, the detailed structure and initial thermodynamic properties of the disk are poorly understood. In this paper, we perform high-resolution SPH simulations of the Martian moon-forming giant impact that can also form the Borealis basin. This giant impact heats up the disk material (around ∼2000 K in temperature) with an entropy increase of ∼1500 J K{sup −1} kg{sup −1}. Thus, the disk material should be mostly molten, though a tiny fraction of disk material (<5%) would even experience vaporization. Typically, a piece of molten disk material is estimated to be meter sized owing to the fragmentation regulated by their shear velocity and surface tension during the impact process. The disk materials initially have highly eccentric orbits (e ∼ 0.6–0.9), and successive collisions between meter-sized fragments at high impact velocity (∼1–5 km s{sup −1}) can grind them down to ∼100 μm sized particles. On the other hand, a tiny amount of vaporized disk material condenses into ∼0.1 μm sized grains. Thus, the building blocks of the Martian moons are expected to be a mixture of these different sized particles from meter-sized down to ∼100 μm sized particles and ∼0.1 μm sized grains. Our simulations also suggest that the building blocks of Phobos and Deimos contain both impactor and Martian materials (at least 35%), most of which come from the Martian mantle (50–150 km in depth; at least 50%). Our results will give useful information for planning a future sample return mission to Martian moons, such as JAXA’s MMX (Martian Moons eXploration) mission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Non-local Thermodynamic Equilibrium Stellar Spectroscopy with 1D and 〈3D〉 Models. II. Chemical Properties of the Galactic Metal-poor Disk and the Halo

From exploratory studies and theoretical expectations it is known that simplifying approximations in spectroscopic analysis (local thermodynamic equilibrium (LTE), 1D) lead to systematic biases of stellar parameters and abundances. These biases depend strongly on surface gravity, temperature and, in particular, for LTE versus non-LTE (NLTE), on metallicity of the stars. Here we analyze the [Mg/Fe] and [Fe/H] plane of a sample of 326 stars, comparing LTE and NLTE results obtained using 1D hydrostatic models and averaged 〈3D〉 models. We show that compared to the 〈3D〉 NLTE benchmark, the other three methods display increasing biases toward lower metallicities, resulting in false trends of [Mg/Fe] against [Fe/H], which have profound implications for interpretations by chemical evolution models. In our best 〈3D〉 NLTE model, the halo and disk stars show a clearer behavior in the [Mg/Fe]–[Fe/H] plane, from the knee in abundance space down to the lowest metallicities. Our sample has a large fraction of thick disk stars and this population extends down to at least [Fe/H] ∼ −1.6 dex, further than previously proven. The thick disk stars display a constant [Mg/Fe] ≈ 0.3 dex, with a small intrinsic dispersion in [Mg/Fe] that suggests that a fast SN Ia channel is not relevant for the disk formation. The halo stars reach higher [Mg/Fe] ratios and display a net trend of [Mg/Fe] at low metallicities, paired with a large dispersion in [Mg/Fe]. These indicate the diverse origin of halo stars from accreted low-mass systems to stochastic/inhomogeneous chemical evolution in the Galactic halo.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Non-local Thermodynamic Equilibrium Stellar Spectroscopy with 1D and 〈3D〉 Models. I. Methods and Application to Magnesium Abundances in Standard Stars

We determine Mg abundances in six Gaia benchmark stars using theoretical one-dimensional (1D) hydrostatic model atmospheres, as well as temporally and spatially averaged three-dimensional (〈3D〉) model atmospheres. The stars cover a range of T{sub eff} from 4700 to 6500 K, logg from 1.6 to 4.4 dex, and [Fe/H] from −3.0 dex to solar. Spectrum synthesis calculations are performed in local thermodynamic equilibrium (LTE) and in non-LTE (NLTE) using the oscillator strengths recently published by Pehlivan Rhodin et al. We find that: (a) Mg abundances determined from the infrared spectra are as accurate as the optical diagnostics, (b) the NLTE effects on Mg i line strengths and abundances in this sample of stars are minor (although for a few Mg i lines the NLTE effects on abundance exceed 0.6 dex in 〈3D〉 and 0.1 dex in 1D, (c) the solar Mg abundance is 7.56±0.05 dex (total error), in excellent agreement with the Mg abundance measured in CI chondritic meteorites, (d) the 1D NLTE and 〈3D〉 NLTE approaches can be used with confidence to analyze optical Mg i lines in spectra of dwarfs and sub-giants, but for red giants the Mg i 5711 Å line should be preferred, (e) low-excitation Mg i lines are sensitive to the atmospheric structure; for these lines, LTE calculations with 〈3D〉 models lead to significant systematic abundance errors. The methods developed in this work will be used to study Mg abundances of a large sample of stars in the next paper in the series.

79 ASTRONOMY AND ASTROPHYSICS↗