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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Elastic properties of the W 0.75 R e 0.25 alloy at high pressure up to 183 GPa

The high pressure equation of state for the W 0.75 R e 0.25 alloy is experimentally determined up to 183 GPa with synchrotron angle-dispersive powder x-ray diffraction in the diamond-anvil cell and to ∼925 GPa with density-functional theory. W-Re alloys are used in many industrial high-temperature applications and as a confining gasket material in high-pressure diamond-anvil cell research. The inclusion of 25 wt. % Re achieves the highest performance in terms of strength and ductility while also maintaining the body-centered-cubic (bcc) crystal structure, yet to date there has been no investigation into its elastic behavior at high pressure. We present the experimentally and theoretically determined volumetric and elastic pressure response and systematically compare these results to other W-Re alloys, finding that the bulk modulus of W-Re alloys varies nonlinearly with Re content and W 0.75 Re 0.25 becomes less incompressible than W at 85 GPa. Published by the American Physical Society 2025

Alloys↗
DOE OSTI2025

Hydrogen and deuterium tunneling in niobium

We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities embedded in bulk Nb. The O atoms are located at the octahedral position in the Nb body-centered cubic (BCC) lattice, and H (D) atoms tunnel between two degenerate tetrahedral sites separated by a mirror plane. Using nudged elastic band (NEB) methods, we calculate the double-well potential for O-H and O-D impurities and the wave functions and tunnel splittings for H and D atoms. Our results agree with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D.

density functional theory↗
DOE OSTI2020

Ultimate Strength of Metals

We present a theoretical model that predicts the peak strength of polycrystalline metals based on the activation energy (or stress) required to cause deformation via amorphization. Building on extensive earlier work, this model is based purely on materials properties, requires no adjustable parameters, and is shown to accurately predict the strength of four exemplar metals (fcc, bcc, and hcp, and an alloy). This framework reveals new routes for design of more complex high-strength materials systems, such as compositionally complex alloys, multiphase systems, nonmetals, and composite structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Minimization of Atomic Displacements as a Guiding Principle of the Martensitic Phase Transformation

I this article, we present a unifying description for the martensitic transformation of steel that accounts for important experimentally observable features of the transformation, namely, the Neumann bands, the interfacial (habit) plane between the transformed and untransformed phases and their orientation relationship. It is obtained through a simple geometric minimization of the total distance traveled by all the atoms from the austenite (fcc or γ) phase to the martensite (bcc or α) phase, without the need for any explicit energy minimization. Our description unites previously proposed mechanisms but it does not rely on assumptions and experimental knowledge regarding the shear planes and directions, or external adjustable parameters. We show how the Kurdjumov-Sach orientation relationship between the two phases and the {225}$_γ$ habit plane, which have both been extensively reported in experiments, naturally emerge from the distance minimization. We also propose an explanation for the occurrence of a different orientation relationship (Pitsch) in thin films.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2021

Magnetism in metastable and annealed compositionally complex alloys

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local environments exist with a large variations in the magnetic energy terms, which can manifest large changes in the magnetic behavior. In the current work, the magnetic properties of (Cr, Mn, Fe, Ni) alloys are presented. These materials were prepared by room-temperature combinatorial sputtering, resulting in a range of compositions with a single bcc structural phase and no chemical ordering. The combinatorial growth technique allows CCMs to be prepared outside of their thermodynamically stable phase, enabling the exploration of otherwise inaccessible order. The mixed ferromagnetic and antiferromagnetic interactions in these alloys causes frustrated magnetic behavior, which results in an extremely low coercivity (<1mT), which increases rapidly at 50 K. At low temperatures, the coercivity achieves values of nearly 500 mT, which is comparable to some high-anisotropy magnetic materials. Further, commensurate with the divergent coercivity is an atypical drop in the temperature dependent magnetization. These effects are explained by a mixed magnetic phase model, consisting of ferro-, antiferro-, and frustrated magnetic regions, and are rationalized by simulations. A machine-learning algorithm is employed to visualize the parameter space and inform the development of subsequent compositions. Annealing the samples at 600 °C orders the sample, more-than doubling the Curie temperature and increasing the saturation magnetization by as much as 5×. Simultaneously, the large coercivities are suppressed, resulting in magnetic behavior that is largely temperature independent over a range of 350 K. The ability to transform from a hard magnet to a soft magnet over a narrow temperature range makes these materials promising for heat-assisted recording technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Theory of thermal properties of magnetic materials with unknown entropy

Theoretical approaches to study thermal properties of magnetic materials typically require accurate models of magnetic interactions in order to define the entropy. Here we introduce a complementary approach for examining thermal properties in magnetic systems where an accepted model for such interactions does not exist. In place of a specific model for magnetic interactions, the approach integrates measurements of temperature dependent magnetization of the studied material into a first principles computational scheme. The approach calculates system pressure from thermally disordered microstates that properly incorporate vibrational and spin subsystems at each temperature as well as the coupling between these subsystems. We apply the approach to calculate phonon modes and to investigate the anomalously low thermal expansion of the classical Invar alloy, Fe 0.65 Ni 0.35 . Here, the calculated phonon dispersions for Invar are in excellent agreement with measured data. The Invar thermal expansion is shown to remain small between 50 K and room temperature, consistent with the experimentally observed low thermal expansion value in this same temperature range. This anomalously small thermal expansion is directly connected to a small positive contribution from lattice thermal disorder that is nearly canceled by a large negative magnetic disorder contribution. By contrast, calculations for bcc Fe show a much larger thermal expansion, consistent with experiment, which is dominated by a large contribution from lattice thermal disorder that is reduced only slightly by a small negative contribution from that of magnetism. These findings give insights into the unusual nature of magnetism and spin-lattice coupling in Invar and Fe. In addition, they give promising preliminary support to the presented new methodology as a complementary way to investigate thermal properties of magnetic materials. The success achieved on Invar and Fe motivates future testing of the approach on other magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced magnetostriction through dilute Ce doping of Fe-Ga

Doping of magnetostrictive galfenol (Fe 82 Ga 18 , in at.%) with rare-earth elements significantly enhances magnetostriction, with the largest gains achieved in textured melt-spun ribbons. Here, it is demonstrated that even extremely dilute Ce, as little as 65 ppm, can double the magnetostrictive response of galfenol when coupled with an appropriate heat treatment. This improvement is correlated with a compression of the host lattice, both of which reach their maximum extent at the calculated solubility limit of Ce in in body-centered cubic (bcc) galfenol, ~ 50 ppm. Beyond this point, excess Ce segregates into CeGa 2 , which forms an interdendritic network throughout the sample at high Ce levels and cannot be resolutionized through heat treatments. These findings point to the importance of solubility limits (i.e., equilibrium thermodynamics) in determining appropriate doping levels or heat treatment couples to optimize magnetostrictive performance, confirming that overdoping is actively detrimental to both material properties and cost.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-time characterization of dislocation slip and twinning of shock-compressed molybdenum single crystals

Characterizing the fundamental micromechanisms activated during plastic deformation is critical to explain the macroscopic shock response of materials and develop accurate material models. In this paper, we investigate the orientation dependence, and the mediated slip and twin systems on [100] and [111] bcc molybdenum single crystals shock compressed up to 18 GPa with real-time Laue x-ray diffraction measurements. We report that dislocation slip along the {110} < 111 > and {112} < 111 > systems is the governing deformation mechanism during compression with negligible anisotropy observed at the Hugoniot state. Here, we provide real-time evidence that molybdenum undergoes deformation twinning along {11¯2} < 111 > during shock release.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quasiaperiodic grain boundary phases of Σ⁢5 tilt grain boundaries in refractory metals

We report ground-state structures and phase transitions in Σ⁢5⁢[001] tilt grain boundaries (GBs) in body-centered-cubic (bcc) refractory metals Nb, Ta, Mo, and W. Σ⁢5 tilt GBs have been extensively investigated over the past several decades, with their ground-state structure—composed of kite-shaped structural units—previously thought to be well understood. By performing a rigorous GB structure search that optimizes the number of atoms in the boundary core, we predict different quasiaperiodic “split kite” phases analogous to those previously found in GBs in face-centered-cubic metals. Furthermore, our results suggest that complex aperiodic phases of GBs appear to be a general phenomenon, as validated through density functional theory calculations. Moreover, the atoms in the split kite phase demonstrate distinct collective diffusion dynamics. Phase-contrast image simulations of split kites show better agreement with experimental observations, offering an alternative explanation for previous microscopy results and motivating future atomically resolved imaging of the GB structure.

Body-centered cubic↗
DOE OSTI2022

Perspective—Lithium Metal Nucleation and Growth on Conductive Substrates: A Multi-Scale Understanding from Atomistic, Nano-, Meso-, to Micro-Scales

Reversible lithium (Li) deposition and stripping on conductive substrates like copper is vital for long-life high-energy rechargeable Li batteries. The reversibility is believed hindered by solid electrolyte interphase (SEI) formation and Li dendritic growth. Via in situ, operando cryo-microscopy and molecular dynamics simulation, we discovered amorphous Li before a disorder-order phase transition to bcc phase. The kinetics plays a significant role in Li nucleation and morphology evolution. This perspective on Li nucleation and growth from atomistic to nano- (<20 nm), meso- (20–100 nm), and micro-scales (>100 nm) provides a practical guidance on regulating dense Li deposits reversibly for long life performance.

25 ENERGY STORAGE↗
DOE OSTI2026

Downscaled Daily 1 km Climate Data (NEX-GDDP-CMIP6) for Southeast Texas. Full ensemble of downscaled CMIP6 climate projections at 1 km daily resolution.

For the SETx-UIFL, the daily NASA Earth Exchange Global Daily Downscaled Projections (NEX-GDDP-CMIP6) dataset climate projections were downscaled from approximately 27 km to 1 km. The SETx dataset provides very high-resolution climate data for the historical period (1950–2014) and future scenarios derived from CMIP6 global models under the four Tier 1 Shared Socioeconomic Pathways (SSPs 1.26, 2.45, 3.70, and 5.85), developed for the IPCC Sixth Assessment Report. A subset of ten NEX-GDDP-CMIP6 models was selected to represent a balance of model families, climate sensitivities, and availability across scenarios, ensuring a diverse and reliable ensemble for regional analysis. Selected models: BCC-CSM2-MR, CESM2, CMCC-ESM2, CNRM-ESM2-1, EC-Earth3, FGOALS-g3, GFDL-CM4, MPI-ESM1-2-HR, MRI-ESM2-0, NorESM2-MM. Daily variables downscaled include tasmax, tasmin, tas, pr, hurs, huss, rsds, rlds, and sfcWind.

Persad, Geeta↗
DOE OSTI2023

Influences of cloud vertical overlapping on the calculated cloud albedo and their validation with satellite observations

Cloud albedo is expected to influence cloud radiative forcing in addition to cloud fraction, and inadequate description of the cloud overlapping effects on the cloud fraction may influence the simulated cloud fraction, and thus the relative cloud radiative forcing (RCRF) and cloud albedo. In this study, we first present a new formula by extending that presented previously in Liu et al. (2011) to consider multilayer clouds directly in the relationship between cloud albedo, cloud fraction and RCRF, and then quantitatively evaluate the effects of different cloud vertical overlapping structures, represented by the decorrelation length scales (L cf ), on the simulated cloud albedos. We use the BCC_AGCM2.0_CUACE/Aero model with simultaneous validation by observations from the Clouds and the Earth's Radiation Energy System (CERES) satellite. When L cf < 4 km (i.e., the cloud overlap is closer to the random overlap), the simulated cloud albedos are generally in good agreement with the satellite-based albedos for December– February and June–August; when L cf ≥ 4 km (i.e., the cloud vertical overlap is closer to the maximum overlap), the difference between simulated and observed cloud albedos became larger, due mainly to significant differences in cloud fractions and RCRF. Further quantitative analysis shows that the relative Euclidean distance, which represents the degree of overall model–observation disagreement, increases with the L cf for all three variables (cloud albedo, cloud fraction and RCRF), indicating the importance of cloud vertical overlapping in determining the accuracy of the calculated cloud albedo for multilayer clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Experimental investigation of heat treatments on the mechanical performance of grade 300 maraging steel strut-based lattices

Lightweight and strong components are essential for reducing energy consumption and enhancing efficiency. Lattice structures are one such geometry utilized to achieve weight reduction. This study investigates the mechanical properties of various lattice structures fabricated from Maraging Steel (EOS MS1) using the Direct Metal Laser Sintering (DMLS) method. The samples include three distinct cellular geometries: body-centered cubic (BCC), face-centered cubic (FCC), and octet truss configurations, which are subjected to tensile and compressive tests. The primary goal of this research is to evaluate the impact of heat treatment on the mechanical properties of cellular architecture under tensile and compressive loading conditions. Destructive, nondestructive testing, and simulation results were also obtained from different heat treatment processes. It was found that the age-hardened specimens performed the best overall in terms of ultimate tensile/compressive strength and elongation. The top-performing topologies in compression and tension were found to be the octet structure, as they were able to withstand the most loading and straining when compared to the other specimens.

Engineering↗
DOE OSTI2021

FePt binary alloy with 32 atoms - LSMS-3 data

This dataset contains the estimate of atomic charge density, atomic magnetic moment and total energy for 32,000 configurations of the iron-platinum (FePt) binary alloy with body-centered cubic (BCC) structure. The configurations span all the compositions from 0%Fe - 100% Pt through 100%Fe - 0% Pt. The results have been produced running ab-initio density functional theory (DFT) calculations with the LSMS-3 code on OLCF supercomputer Titan. LSMS-3 GitHub repository: https://github.com/mstsuite/lsms Deep Learning research papers published with results based on this dataset: Fast and stable deep-learning predictions of material properties for solid solution alloys Massimiliano Lupo Pasini, Ying Wai Li, Junqi Yin, Jiaxin Zhang, Kipton Barros and Markus Eisenbach Published 14 December 2020 • © 2020 IOP Publishing Ltd Journal of Physics: Condensed Matter, Volume 33, Number 8 Citation Massimiliano Lupo Pasini et al 2021 J. Phys.: Condens. Matter 33 084005 https://iopscience.iop.org/article/10.1088/1361-648X/abcb10

36 MATERIALS SCIENCE↗
DOE OSTI2021

FeSi binary alloy electronic structure low-Si dataset (1024 atoms)

This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomistic Study of the Plastic Deformation of Transition Metals and High Entropy Alloys (Final Report)

The overarching goal of the research performed in the studies supported by the DOE Basic Energy Sciences has been investigation of mechanical properties of materials employed in technologies related to energy production and conversion using atomic level computer modeling. The materials studied are body-centered-cubic (BCC) transition metals, including α-iron, their alloys and most recently also compositionally complex, so called high entropy alloys (HEAs), which are believed to become future materials in high temperature applications. The goal of the research has been to achieve atomic level understanding of the deformation and fracture of these materials starting from the electronic structure, coarse grain the material energetics into potentials describing interaction between atoms and proceed via atomistic modeling and mesoscopic models to investigation of the glide of dislocations and thus advance the theory of plastic deformation of studied materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Corrosion Behavior Characterization of Tantalum in Flowing LBE [Slides]

Tantalum is a refractory metal, it has low coefficient thermal expansion and high creep resistance. Its BCC structure makes Ta less prone to radiation damage. It is 2nd most ductile among refractories. Its oxide (Ta 2 O 5 ) layer is thin and stable at high temperatures and low oxygen concentrations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗