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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Elucidating Lithium Transport Mechanisms in Disordered LiF from Machine-Learning Molecular Dynamics Simulations

Lithium fluoride (LiF) is a ubiquitous component of solid- and cathode–electrolyte interphases, yet its functional role remains unclear under the structural and chemical heterogeneity typical of cycling batteries. Here, we systematically quantify how structural disorder, off-stoichiometry, and strain govern Li-ion transport in LiF. Using a machine-learning potential to enable extensive molecular-dynamics sampling, we compare crystalline and amorphous LiF, Li 0.95 F, and LiF 0.95 , and evaluate the impact of small homogeneous deformations. Defect-free crystalline LiF is effectively ion-blocking at 300−500 K, whereas amorphization generates free-volume–assisted percolation pathways that facilitates Li-ion diffusion. At elevated temperatures, thermodynamically driven crystallization disrupts these pathways, leading to non-Arrhenius behavior. In crystalline phases, Li deficiency activates vacancy-mediated diffusion, while in amorphous LiF, transport is governed primarily by network connectivity. Strain is found to have only a marginal effect on Li mobility in both crystalline and amorphous structures.

Batteries↗
DOE OSTI2021

Temperature-Dependent Properties of Molten Li 2 BeF 4 Salt Using Ab Initio Molecular Dynamics

Molten lithium tetrafluoroberyllate (Li 2 BeF 4 ) salt, also known as FLiBe, with a 2:1 mixture of LiF and BeF 2 is being proposed as a coolant and solvent in advanced nuclear reactor designs, such as the molten salt reactor or the fluoride salt cooled high-temperature reactor. We present the results on the structure and properties of FLiBe over a wide range of temperatures, 0–2000 K, from high-throughput ab initio molecular dynamics simulation using a supercell model of 504 atoms. The variations in the local structures of solid and liquid FLiBe with temperature are discussed in terms of a pair distribution function, coordination number, and bond angle distribution. The temperature-dependent electronic structure and optical and mechanical properties of FLiBe are calculated. The optical and mechanical property results are reported for the first time. The results above and below the melting temperature (~732 K) are compared with the experimental data and with data for crystalline FLiBe. The electronic structure and interatomic bonding results are discussed in correlation with the mechanical strength. A novel concept of total bond order density (TBOD), an important quantum mechanical parameter, is used to characterize the internal cohesion and strength in the simulated models. The results show a variation in the rate of change in properties in solid and liquid phases with anomalous behavior across the melting region. The observed trend is the decrease in mechanical strength, band gap, and TBOD in a nonlinear fashion as a function of temperature. The refractive index shows a surprising minimum at 850 K, among the tested temperatures, which lies above the melting point. These findings provide a new platform to understand the interplay between the temperature-dependent structures and properties of FLiBe salt.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning

Calculating thermodynamic potentials and observables efficiently and accurately is key for the application of statistical mechanics simulations to materials science. However, naive Monte Carlo approaches, on which such calculations are often dependent, struggle to scale to complex materials in many state-of-the-art disciplines such as the design of high entropy alloys or multi-component catalysts. To address this issue, we adapt sampling tools built upon machine learning-based generative modeling to the materials space by transforming them into the semi-grand canonical ensemble. Furthermore, we show that the resulting models are transferable across wide ranges of thermodynamic conditions and can be implemented with any internal energy model U, allowing integration into many existing materials workflows. We demonstrate the applicability of this approach to the simulation of benchmark systems (AgPd, CuAu) that exhibit diverse thermodynamic behavior in their phase diagrams. Finally, we discuss remaining challenges in model development and promising research directions for future improvements.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Combinatorial sputter deposition of ultrathick Au-Bi alloy films

We report gold-bismuth alloys are of interest as catalysts and catalytic sensing systems, electrochemical sensors, superconductors, and hohlraums for magnetically assisted inertial confinement fusion implosions. Radiation-hydrodynamics simulations with the Lasnex code of laser-driven hohlraums predict higher x-ray drive from Au-Bi alloys compared with cases of Au-Ta or pure Au and Bi hohlraums. Here, we use direct current magnetron sputtering in Ar gas, with co-sputtering from two elemental targets, to deposit Au-Bi alloys with Bi content of 9–77 at.% and thicknesses up to ~20 µm. Films are characterized by a combination of x-ray diffraction, Rutherford backscattering, scanning electron microscopy, substrate-curvature-based residual stress, and electronic transport measurements. Experiments are complemented by Monte Carlo simulations of ballistic sputtering and gas phase transport of depositing species and Ar gas atoms. Results show that all films are polycrystalline, with three distinct compositional regimes dominated by Au, Au 2 Bi, and Bi crystallographic phases. A metallic behavior of the temperature dependence of electrical resistivity is observed for all the films. Films with Bi content above ~30 at.% exhibit porosity, which is tolerable to hohlraum x-ray drive based on Lasnex simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Simulating neutron stars with a flexible enthalpy-based equation of state parametrization in sp ECTRE

Numerical simulations of neutron star mergers represent an essential step toward interpreting the full complexity of multimessenger observations and constraining the properties of supranuclear matter. Currently, simulations are limited by an array of factors, including computational performance and input physics uncertainties, such as the neutron star equation of state. In this work, we expand the range of nuclear phenomenology efficiently available to simulations by introducing a new analytic parametrization of cold, beta-equilibrated matter that is based on the relativistic enthalpy. Here we show that the new enthalpy parametrization can capture a range of nuclear behavior, including strong phase transitions. We implement the enthalpy parametrization in the spectre code, simulate isolated neutron stars, and compare performance to the commonly used spectral and polytropic parametrizations. We find comparable computational performance for nuclear models that are well represented by either parametrization, such as simple hadronic equations of state. We show that the enthalpy parametrization further allows us to simulate more complicated hadronic models or models with phase transitions that are inaccessible to current parametrizations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Assessing equation of state-independent relations for neutron stars with nonparametric models

Relations between neutron star properties that do not depend on the nuclear equation of state offer insights on neutron star physics and have practical applications in data analysis. Such relations are obtained by fitting to a range of phenomenological or nuclear physics equation of state models, each of which may have varying degrees of accuracy. In this study we revisit commonly used relations and reassess them with a very flexible set of phenomenological nonparametric equation of state models that are based on Gaussian processes. Our models correspond to two sets: equations of state which mimic hadronic models, and equations of state with rapidly changing behavior that resemble phase transitions. Here we quantify the accuracy of relations under both sets and discuss their applicability with respect to expected upcoming statistical uncertainties of astrophysical observations. We further propose a goodness-of-fit metric which provides an estimate for the systematic error introduced by using the relation to model a certain equation-of-state set. Overall, the nonparametric distribution is more poorly fit with existing relations, with the I–Love–Q relations retaining the highest degree of universality. Fits degrade for relations involving the tidal deformability, such as the binary-Love and compactness-Love relations, and when introducing phase transition phenomenology. For most relations, systematic errors are comparable to current statistical uncertainties under the nonparametric equation of state distributions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Structured ground states of randomly interacting bosons

Bosonic degrees of freedom and their emergence as part of complex quantum many-body dynamics, symmetries, collective behavior, clustering, and phase transitions play an important role in modern studies of quantum systems. In this paper, we present a systematic study of many-boson systems governed by random interactions. Our findings show that ground states of randomly interacting bosons are not random, being dominated by a few collective configurations containing condensates of clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

IMS Rapid Response 2023-2 (RR 2023-RND-2): Magnetic order in layered bismuthide RhMnBi 3 (Final Report)

Microelectronics are technologies (mostly theoretical at this point) to create electronic circuits with components of atomic length scale. One of the key materials innovations enabling this technology is exfoliatable two-dimensional materials. These materials allow thin sheets of only a few atoms thick to be easily created in the laboratory. More and more of these materials are reported every year, but few have been characterized in detail. Thus a major goal in materials research in pursuit of microelectronic devices is characterizing newly discovered materials to evaluate their properties. The goal of this project was the measure and understand the magnetic order in a newly discovered van der Waals magnet RhMnBi 3 . Bulk property experiments indicated very complicated magnetic behavior, with multiple phase transitions between 2K and 300K (room temperature). This potentially indicated highly sensitive and tunable magnetism appropriate for single-layer magnetic switches and sensors.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Future utilization of space: Silverton Conference on material science and phase transformations in zero-gravity, summary of proceeding

The importance of zero gravity environment in the development and production of new and improved materials is considered along with the gravitational effects on phase changes or critical behavior in a variety of materials. Specific experiments discussed include: fine scale phase separation in zero gravity; glass formation in zero gravity; effects of gravitational perturbations on determination of critical exponents; and light scattering from long wave fluctuations in liquids in zero gravity. It is concluded that the space shuttle/spacelab system is applicable to various fields of interest.

Eisner, M.↗
NASA NTRS1979

Lunar sample analysis

The surface composition of two samples from the highly shocked, glass-coated lunar basalt (12054) and from four glass-coated fragments from the 1-2 mm (14161) fines were examined by X-ray photoemission spectroscopy to determine whether the agglutination process itself is responsible for the difference between their surface and bulk compositions. Auger electron spectroscopy of glass balls from the 15425 and 74001 fines were analyzed to understand the nature, extent, and behavior of volatile phases associated with lunar volcanism. Initial results indicate that (1) volatiles, in the outer few atomic layers sampled, vary considerably from ball to ball; (2) variability over the surface of individual balls is smaller; (3) the dominant volatiles on the balls are S and Zn; and (4) other volatiles commonly observed are P, Cl, and K.

Housley, R. M.↗
NASA NTRS1980

Thermal flickers: A semianalytical approach

In order to enhance physical insight into the nature of thermal oscillations arising from a thin helium burning shell, the behavior in its phase plane of a simple two zone model which, however, contains all the relevant physics is analyzed. This simple model very naturally reproduces thermal flickers and is relatively insensitive to all but two parameters.

Perdang, J.↗
NASA NTRS1981

Saturn's kilometric radiation - Satellite modulation

There is an episodic 66-h modulation of the Saturn kilometric radiation which is both frequency and Dione-phase dependent. The behavior is significantly different from the way in which Io modulates the Jovian emission.

Desch, M. D.↗
NASA NTRS1983

Consolidation of Si3N4 without additives (by hot isostatic pressing)

The potential of using hot isostatic pressing (HIP'ing) technique to produce dense silicon nitride materials without or with a reduced amount of additives (much less than 5 w/o) was investigated. Hot isostatic pressing technique can provide higher pressure and temperature than hot pressing can, thus has the potential of requiring less densification aids to consolidate Si3N4 materials. It was anticipated that if such dense materials could be fabricated, the high temperature strength of the material should be improved significantly. Observations on the phase transformation, densification behavior, and microstructures of the samples are also documented. Density, microhardness, four point bend strength (room temperature and 1370 C) were measured on selected densified materials.

Yeh, H. C.↗
NASA NTRS1990

The inter-outburst behavior of cataclysmic variables

Existing International Ultraviolet Explorer (IUE) and American Association of Variable Star Observers (AAVSO) archive data was used to accomplish a large scale study of what happens to the ultraviolet flux of accretion disk systems during the quiescent intervals between outbursts and how it relates to the preceding outburst characteristics of amplitude and width. The data sample involved multiple IUE observations for 16 dwarf novae and 8 novae along with existing optical coverage. Results indicate that most systems show correlated ultraviolet (UV) flux behavior with interoutburst phase, with 60 percent of the dwarf novae and 50 percent of the novae having decreasing flux trends while 33 percent of the dwarf novae and 38 percent of the novae show rising UV flux during the quiescent interval. All of the dwarf novae with decreasing UV fluxes at 1475A have orbital periods longer than 4.4 hours, while all (except BV Cen) with flat or rising fluxes at 1475A have orbital periods less than two hours. There are not widespread correlations of the UV fluxes with the amplitude of the preceding outburst and no correlations with the width of the outburst. From a small sample (7) that have relatively large quiescent V magnitude changes between the IUE observations, most show a strong correlation between the UV and optical continuum. Interpretation of the results is complicated by not being able to determine how much the white dwarf contributes to the ultraviolet flux. However, it is now evident that noticeable changes are occurring in the hot zones in accreting systems long after the outburst, and not only for systems that are dominated by the white dwarf. Whether these differences are due to different outburst mechanisms or to changes on white dwarfs which provide varying contributions to the UV flux remains to be determined.

Szkody, Paula↗
NASA NTRS1991

The interoutburst behavior of cataclysmic variables

Existing IUE and AAVSO archive data were used to accomplish a large scale study of what happens to the UV flux of accretion disk systems during the quiescent intervals between outbursts, and how it relates to the preceding outburst characteristics of amplitude and width. The data sample involved multiple IUE observations for 16 dwarf novae and 8 novae along with existing optical coverage. Results indicate that most systems show correlated UV flux behavior with interoutburst phase, with 60 percent of the dwarf novae and 50 percent of the novae having decreasing flux trends while 33 percent of the dwarf novae and 38 percent of the novae show rising UV flux during the quiescent interval. All of the dwarf novae with decreasing UV fluxes at 1475 A have orbital periods longer than 4.4 hours, while all (except BV Cen) with flat or rising fluxes at 1475 A have orbital periods less than two hours. From a small sample (7) that have relatively large quiescent V magnitude changes between the IUE observations, most show a strong correlation between the UV and optical continuum. Interpretation of the results is complicated by not being able to determine how much the white dwarf contributes to the ultraviolet flux. However, it is now evident that noticeable changes are occurring in the hot zones in accreting systems long after the outburst, and not only for systems that are dominated by the white dwarf.

Szkody, Paula↗
NASA NTRS1991

Tidal evolution of planetary satellites

Early in the history of the Solar System, Europa and Ganymede may have evolved through a 3:1 mean-motion commensurability, which would have been encountered prior to the establishment of the current Laplace resonance involving Io, Europa, and Ganymede. If Europa and Ganymede passed through the 3:1 mean-motion commensurability, the orbital eccentricities of both satellites may have increased to large values during a phase of chaotic behavior, after which the satellites would have escaped from the resonance. In spite of the relatively large J sub 2 of Jupiter, Europa, and Ganymede are sufficiently massive and distant from the planet that resonances at the 3:1 mean-motion commensurability interact strongly, leading to chaotic behavior via the same kinds of dynamical mechanisms present at resonances among the Uranian satellites. As a result of the large eccentricity increases possible during the evolution of Europa and Ganymede through the 3:1 mean-motion commensurability, tidal heating may have melted water ice in the mantles of both satellites, and stresses on the lithosphere of both satellites due to tidal deformation may have been sufficient to cause extensive fracturing, making resurfacing possible. This may account for the post-heavy bombardment geological activity on both Europa and Ganymede. In addition, the effects of resonance passage on Ganymede may provide an explanation of the Ganymede-Callisto dichotomy by providing Ganymede with an intense source of internal heat and lithospheric stress not present in Callisto. Further possibilities of this evolution are presented.

Tittemore, William C.↗
NASA NTRS1992

UV spectroscopy of Z Chamaeleontis. II - The 1988 January normal outburst

IUE observations taken during the 1988 January normal outburst of Z Cha are presented and a detailed comparison with the 1987 April superoutburst is made. The most important difference from the superoutburst is that the normal outburst continuum flux shows less than 10 percent orbital variation away from the eclipse, implying that there is no 'cool' bulge on the disk to occult the brighter inner disk periodically. The implications for the outburst mechanism in the types of outburst are discussed. The evolution of the continuum flux distribution and emission-line fluxes, the modulation of the continuum and line fluxes with orbital phase, and the behavior of the mideclipse spectral during normal outburst are investigated.

Harlaftis, E. T.↗