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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Temperature-Dependent Sn Incorporation and Defect Formation in Pseudomorphic SiSn Layers on Si (001) via Molecular Beam Epitaxy

SiSn alloys have attracted growing interest for group-IV bandgap engineering, although their epitaxial growth remains challenging due to the extremely low equilibrium solubility of Sn in Si. In this work, fully strained (pseudomorphic) SiSn epitaxial layers were grown on Si (001) substrates by means of molecular beam epitaxy. A systematic investigation reveals a strong inverse correlation between growth temperature and Sn incorporation efficiency. Despite a constant Sn flux, the incorporated Sn composition decreases from 5.5% to 3.2% as the growth temperature increases, indicating a pronounced temperature dependence of Sn incorporation. Reflection high-energy electron diffraction indicates a gradual transition of the growth from two-dimensional to three-dimensional with increasing film thickness. Structural characterization by means of X-ray diffraction, atomic force microscopy, and transmission electron microscopy confirms the pseudomorphic growth and smooth surface morphology and reveals twins and stacking faults near the surface region. These results establish a quantitative reference for SiSn growth kinetics and provide guidance for future studies of SiSn and SiGeSn alloys in silicon-compatible electronic and optoelectronic applications.

SiSn alloys↗
NASA NTRS1984

New Variational Formulations of Hybrid Stress Elements

In the variational formulations of finite elements by the Hu-Washizu and Hellinger-Reissner principles the stress equilibrium condition is maintained by the inclusion of internal displacements which function as the Lagrange multipliers for the constraints. These versions permit the use of natural coordinates and the relaxation of the equilibrium conditions and render considerable improvements in the assumed stress hybrid elements. These include the derivation of invariant hybrid elements which possess the ideal qualities such as minimum sensitivity to geometric distortions, minimum number of independent stress parameters, rank sufficient, and ability to represent constant strain states and bending moments. Another application is the formulation of semiLoof thin shell elements which can yield excellent results for many severe test cases because the rigid body nodes, the momentless membrane strains, and the inextensional bending modes are all represented.

Pian, T. H. H.↗
NASA NTRS1985

Acoustic waves in the solar atmosphere. VII - Non-grey, non-LTE H(-) models

The propagation and shock formation of radiatively damped acoustic waves in the solar chromosphere are studied under the assumption that H(-) is the only absorber; the opacity is non-grey. Deviations from local thermodynamic equilibrium (LTE) are permitted. The results of numerical simulations show the depth dependence of the heating by the acoustic waves to be insensitive to the mean state of the atmosphere. After the waves have developed into shocks, their energy flux decays exponentially with a constant damping length of about 1.4 times the pressure scale height, independent of initial flux and wave period. Departures from LTE have a strong influence on the mean temperature structure in dynamical chromosphere models; this is even more pronounced in models with reduced particle density - simulating conditions in magnetic flux tubes - which show significantly increased temperatures in response to mechanical heating. When the energy dissipation of the waves is sufficiently large to dissociate most of the H(-) ions, a strong temperature rise is found that is reminiscent of the temperature structure in the transition zone between chromosphere and corona; the energy flux remaining in the waves then drives mass motions.

Schmitz, F.↗
NASA NTRS1990

Particle orbits in two-dimensional equilibrium models for the magnetotail

Assuming that there exist an equilibrium state for the magnetotail, particle orbits are investigated in two-dimensional kinetic equilibrium models for the magnetotail. Particle orbits in the equilibrium field are compared with those calculated earlier with one-dimensional models, where the main component of the magnetic field (Bx) was approximated as either a hyperbolic tangent or a linear function of z with the normal field (Bz) assumed to be a constant. It was found that the particle orbits calculated with the two types of models are significantly different, mainly due to the neglect of the variation of Bx with x in the one-dimensional fields.

Karimabadi, H.↗
NASA NTRS1993

The gabbro-eclogite phase transition and the elevation of mountain belts on Venus

The hypothesis is explored that the crust-mantle boundary of Venus is not in phase equilibrium but rather is rate-limited by the temperature-dependent volume diffusion of the slowest ionic species. The 1D thermal evolution problem is solved assuming that the mountains formed by uniform horizontal shortening of the crust and the lithospheric mantle at a constant rate. The time-dependent density structure and surface elevation are calculated by assuming a temperature-dependent reaction rate and local Airy isostatic compensation. For a horizontal strain rate of 10 exp -15/s or greater, the temperature increase at the base of the crust during mountain formation is modest to negligible, the deepening lower crust is metastable, and the surface elevation increases as the crust thickens. For strain rates less than 10 exp -16/s, crustal temperature increases with time because of internal heat production and the lower crust is more readily transformed to the dense eclogite assemblage. For such models, a maximum elevation is reached during crustal shortening.

Namiki, Noriyuki↗
DOE OSTI2023

Plasma catalysis: separating plasma and surface contributions for an Ar/N 2 /O 2 atmospheric discharge interacting with a Pt catalyst

Atmospheric pressure non-equilibrium plasmas can form nitrogen oxide (NO x ) compounds directly from nitrogen and oxygen without a catalyst, and at lower catalyst temperatures than would be possible without plasma. In this work, the oxidation of plasma-produced NO from an Ar/N 2 /O 2 non-equilibrium atmospheric-pressure plasma-jet (APPJ) over a platinum-on-alumina powder catalyst was investigated with in-situ infrared spectroscopy. Products downstream of the catalyst bed were analyzed along with catalyst surface species. The catalyst was exposed to plasma at both constant temperature and a cyclic temperature ramp in order to study long-lasting and transient surface changes. Primary incident reactive species to the catalyst were assessed to be NO and O 3 . Pt-Al 2 O 3 at 350 °C increased oxidation of NO relative to Al 2 O 3 or an empty chamber. The surface state of Pt-Al 2 O 3 evolves during plasma-effluent exposure and requires upwards of 20 min exposure for stabilization compared to Al 2 O 3 . Once stable surface conditions are achieved, thermal cycling reveals a repeatable hysteresis pattern in downstream products. At low temperature, oxygen and NO x accumulate on the catalyst surface and react at elevated temperatures to form NO 2 . Increasing plasma power and O 2 :N 2 ratio increases the hysteresis of the heating relative to the cooling curves in the pattern of NO 2 formation. The limitation on NO oxidation at high temperatures was assessed to be Pt-O which is depleted as the catalyst is heated. Once stored species have been depleted, NO oxidation rates are determined by incoming reactants. Two overlapping NO oxidation patterns are identified, one determined by surface reactants formed at low temperature, and the other by reactants arriving at the surface at high temperature. As a result, the plasma is responsible for providing the reactants to the catalyst surface, while the catalyst enables reaction at high temperature or storage at low temperature for subsequent reaction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1975

High-beta turbulence in two-dimensional magnetohydrodynamics

Incompressible turbulent flows were investigated in the framework of ideal magnetohydrodynamics. Equilibrium canonical distributions are determined in a phase whose coordinates are the real and imaginary parts of the Fourier coefficients for the field variables. The magnetic field and fluid velocity have variable x and y components, and all field quantities are independent of z. Three constants of the motion are found which survive the truncation in Fourier space and permit the construction of canonical distributions with three independent temperatures. Spectral densities are calculated. One of the more novel physical effects is the appearance of macroscopic structures involving long wavelength, self-generated, magnetic fields ("magnetic islands"). In the presence of finite dissipation, energy cascades to higher wave numbers can be accompanied by vector potential cascades to lower wave numbers, in much the same way that in the fluid dynamic case, energy cascades to lower wave numbers accompany entropy cascades to higher wave numbers.

Fyfe, D.↗
NASA NTRS1994

Martian carbonates in ALH 84001: Textural, elemental, and stable isotopic compositional evidence on their formation

Martian orthopyroxenite ALH 84001 is unusual compared to other martian meteorites in its abundance of Mg-Fe-Ca carbonites. Becasue textural evidence indicates that these carbonates are undoubtedly of martian origin, we have undertaken stable isotopic studies to elucidate their origin by evaluating whether they represent primordial martian C that was outgassing from the mantle of Mars, or volatile additions to the ALH 84001 protolith that equilibrated with the martian atmosphere. If precipitation occurred in a closed system then the isotopic results are compatible with the observed chemical zonation. A unique temperature of formation can be calculated using the difference in C-13 and O-18 between the Fe and Mg carbonates, assuming that precipitation occurred at a constant temperature. Precipitation of approximately one-half of the CO2 reservoir at 320 C can account for the observed values, with the original CO2 reservoir having a delta C-13 of approximately 45% and delta O-18 of approximately 22%. If carbonate precipitated in equilibrium with a large isotopically homogeneous CO2 reservoir (open system), isotopic differences must be attributed to a change in temperature of at least several hundreds of degrees. This temperature change is compatible with a calculated range of temperatures based on carbonate geothermometry. Clearly, carbonate in ALH 84001 is in delta O-18 disequilibrium with orthopyroxene groundmass. Most likely, the carbonate precipitated from a fluid that equilibrated with the martian atmosphere. The deposits or fluids in equilibrium with these deposits were remobilized in the crust producing the carbonate in ALH 84001. This observation establishes a link for the first time between the atmospheric and lithospheric C and O pools that reside on Mars.

Romanek, C. S.↗
DOE OSTI2024

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment

Methodologies for training machine learning potentials (MLPs) with quantum-mechanical simulation data have recently seen tremendous progress. Experimental data have a very different character than simulated data, and most MLP training procedures cannot be easily adapted to incorporate both types of data into the training process. Here, we investigate a training procedure based on iterative Boltzmann inversion that produces a pair potential correction to an existing MLP using equilibrium radial distribution function data. By applying these corrections to an MLP for pure aluminum based on density functional theory, we observe that the resulting model largely addresses previous overstructuring in the melt phase. Interestingly, the corrected MLP also exhibits improved performance in predicting experimental diffusion constants, which are not included in the training procedure. The presented method does not require autodifferentiating through a molecular dynamics solver and does not make assumptions about the MLP architecture. Our results suggest a practical framework for incorporating experimental data into machine learning models to improve the accuracy of molecular dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Water and Solute Activities Regulate CO 2 Reduction in Gas-Diffusion Electrodes

Electrolysis of CO 2 at gas-diffusion electrodes (GDEs) has typically been limited by the supply of gas to the electrocatalyst, overshadowing the importance of the supply of water. However, at high current densities that approach 1 A cm –2 , where the electrolyte becomes highly concentrated in the catalyst layer of a GDE, the activity of water and solutes deviate from their bulk dilute solution values, potentially slowing reaction rates and changing reaction equilibrium potentials. In addition, as flow plates for the gas stream are introduced to enable larger electrodes and high single pass conversion of CO 2 to product, variations in the gas composition will become important. By drawing upon literature for the oxygen reduction reaction (ORR), here we explain how to account for these effects in future modeling and experimental work, with particular attention to accurate use of the Nernst equation for electrode potentials and the Arrhenius equation for reaction rates. Specifically, using measurements of KOH solvent and solute activity reported in literature, and assuming the second protonation of CO 2 by water as the rate-determining step, we show the Nernst equation dilute-solution approximation of the CO 2 to CO equilibrium potential to be accurate below 5 M KOH, but it has a 74 mV error when increasing the concentration up to 10 M KOH. Finally, a simple one-dimensional model of a serpentine flow-field on a GDE demonstrated that a reactor with constant pressure of 1 bar and 1 A cm –2 at the inlet had only ~0.3 A cm –2 at the outlet for a conversion in CO 2 partial pressure from 0.90 to 0.48 bar, showing the significant practical implications of this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Liquid to crystal Si growth simulation using machine learning force field

Machine learning force field (ML-FF) has emerged as a potential promising approach to simulate various material phenomena for large systems with ab initio accuracy. However, most ML-FFs have been used to study the phenomena relatively close to the equilibrium ground states. In this work, we have studied a far from equilibrium system of liquid to crystal Si growth using ML-FF. Here, we found that our ML-FF based on ab initio decomposed atomic energy can reproduce all the aspects of ab initio simulated growth, from local energy fluctuations to transition temperatures, to diffusion constant, and growth rates. We have also compared the growth simulation with the Stillinger-Weber classical force field and found significant differences. A procedure is also provided to correct a systematic fitting bias in the ML-FF training process, which exists in all training models, otherwise critical results like transition temperature will be wrong.

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

Guiding Self-Assembly of Active Colloids by Temporal Modulation of Activity

Self-organization phenomena in ensembles of self-propelled particles open pathways to the synthesis of new dynamic states not accessible by traditional equilibrium processes. The challenge is to develop a set of principles that facilitate the control and manipulation of emergent active states. In this study, we report that dielectric rolling colloids energized by a pulsating electric field self-organize into alternating square lattices with a lattice constant controlled by the parameters of the field. We combine experiments and simulations to examine spatiotemporal properties of the emergent collective patterns and investigate the underlying dynamics of the self-organization.We reveal the resistance of the dynamic lattices to compression and expansion stresses leading to a hysteretic behavior of the lattice constant. The general mechanism of pattern synthesis and control in active ensembles via temporal modulation of activity can be applied to other active colloidal systems.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Diurnal Variability of the Hydrologic Cycle and Radiative Fluxes: Comparisons Between Observation and a GCM

The simulated diurnal cycle is in many ways an ideal test bed for new physical parameterizations. The purpose of this paper is to compare observations from the Tropical Rainfall Measurement Mission, the Earth Radiation Budget Experiment, the International Satellite Cloud Climatology Project, the Clouds and the Earth's Radiant Energy System Experiment, and the Anglo-Brazilian Amazonian Climate Observation Study with the diurnal variability of the Amazonian hydrologic cycle and radiative energy budget as simulated by the Colorado State University general circulation model, and to evaluate improvements and deficiencies of the model physics. The model uses a prognostic cumulus kinetic energy (CKE) to relax the quasi-equilibrium closure of the Arakawa-Schubert cumulus parameterization. A parameter, alpha, is used to relate the CKE to the cumulus mass flux. This parameter is expected to vary with cloud depth, mean shear, and the level of convective activity, but up to now a single constant value for all cloud types has been used. The results of the present study show clearly that this approach cannot yield realistic simulations of both the diurnal cycle and the monthly mean climate state. Improved results are obtained using a version of the model in which alpha is permitted to vary with cloud depth.

Lin, Xin↗
DOE OSTI2021

Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

Abstract Forming metallurgical phases has a critical impact on the performance of dissimilar materials joints. Here, we shed light on the forming mechanism of equilibrium and non-equilibrium intermetallic compounds (IMCs) in dissimilar aluminum/steel joints with respect to processing history (e.g., the pressure and temperature profiles) and chemical composition, where the knowledge of free energy and atomic diffusion in the Al–Fe system was taken from first-principles phonon calculations and data available in the literature. We found that the metastable and ductile (judged by the presently predicted elastic constants) Al 6 Fe is a pressure ( P ) favored IMC observed in processes involving high pressures. The MoSi 2 -type Al 2 Fe is brittle and a strong P -favored IMC observed at high pressures. The stable, brittle η-Al 5 Fe 2 is the most observed IMC (followed by θ-Al 13 Fe 4 ) in almost all processes, such as fusion/solid-state welding and additive manufacturing (AM), since η-Al 5 Fe 2 is temperature-favored, possessing high thermodynamic driving force of formation and the fastest atomic diffusivity among all Al–Fe IMCs. Notably, the ductile AlFe 3 , the less ductile AlFe, and most of the other IMCs can be formed during AM, making AM a superior process to achieve desired IMCs in dissimilar materials. In addition, the unknown configurations of Al 2 Fe and Al 5 Fe 2 were also examined by machine learning based datamining together with first-principles verifications and structure predictions. All the IMCs that are not P- favored can be identified using the conventional equilibrium phase diagram and the Scheil-Gulliver non-equilibrium simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1980

On the equilibrium of heated self-gravitating masses - Cooling by conduction

An investigation is given of the equilibrium states available to a self-gravitating mass of gas, cooling by conduction, and being heated at a rate proportional to the local gas density. The plane geometry situation is shown to be reducible to quadratures for the pressure, density, temperature, and gravitational potential. For a constant thermal conductivity it is shown that the gas density has either a central maximum or a central minimum, depending on the ratio of the thermal conductivity to a parameter taken to be a measure of the rate of heating. For a thermal conductivity which is a positive power of the temperature, it is shown that the gas density always has a central minimum and a maximum at the outer boundary of the configuration. For cylindrical and spherical geometrical configurations the same general properties are obtained. The physical origin of this behavior is discussed, and it is suggested that these exploratory calculations provide an effect which may not only aid in understanding thin filamentary structure observed in supernova remnants, but also help to assuage the difficulties of producing maser activity in the interior regions of 'cocoon' protostars.

Lerche, I.↗
NASA NTRS1984

Positive-feedback photometric drift in the PDS

Digitizing flatfield images produces conditions in the Photometric Data System PDS which cause the measured density to drift by as much as .1 DN during a 10 minute interval. The drift occurs when the PDS, set up in equilibrium at fog level, subsequently scans a reasonably dense region for periods of longer than a few minutes. The drift is manifested primarily as a positive shift in density that is approximately the same for all densities. If the fog level is assumed to be in fact constant and is monitored during scans of flat fields, the PDS drift may be removed by subtracting the difference between the observed fog level and its assumed constant value for each pixel. This function is then smoothed and subtracted, as a function of scan line, from the measured density. The fog level is then adjusted to a standard value by adding a constant. The result is a flattened scan with PDS drift removed to the accuracy within which the fog level drift matches the drift at other levels.

Cornett, R. H.↗
NASA NTRS1987

Deuterium fractionation in the presolar nebula - Kinetic limitations on surface catalysis

A quantitative test is presented for the possibility that grain-based catalysis could shorten the equilibration times of low temperature equilibrium fractionation sufficiently to account for the D/H ratio values of the solar system even at nebular temperatures. It is found that under the highly idealized conditions in which the full cosmic abundance of Ni is available for catalysis in pure, 5-micron grains, the equilibration time constant becomes greater than the nebular lifetime at temperatures below 560 K. This lower limit is not, however, sufficiently low to permit strong fractionation.

Grinspoon, David H.↗
NASA NTRS1976

Defining constants, equations, and abbreviated tables of the 1975 US Standard Atmosphere

The U.S. Standard Atmosphere, 1975 (COESA, 1975) is an idealized, steady-state representation of the earth's atmosphere from the surface of the earth to 1000-km altitude, as it is assumed to exist in a period of moderate solar activity. From 0 to 86 km, the atmospheric model is specified in terms of the hydrostatic equilibrium of a perfect gas, with that portion of the model from 0 to 51 geopotential kilometers being identical with that of the U.S. Standard Atmosphere, 1962 (COESA, 1962). Between 51 and 86 km, the defining temperature-height profile has been modified from that of the 1962 Standard to lower temperatures between 51 and 69.33 km, and to greater values between 69.33 and 86 km. Above 86 km, the model is defined in terms of quasi-dynamic considerations involving the vertical component of the flux of molecules of individual gas species. These conditions lead to the generation of independent number-density distributions of the major species, N2, O2, O, Ar, Ne, and H, consistent with observations. The detailed definitions of the model are presented along with graphs and abbreviated tables of the atmospheric properties of the 1975 Standard.

Minzner, R. A.↗