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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Anisotropic Optical-Response of Eu-doped Yttrium Orthosilicate

Eu-doped yttrium orthosilicate (Eu(3+) : Y2SiO5) had been a subject being investigated for coherent time-domain optical memory and information processing applications since its ultraslow optical dephasing was discovered several years ago. In this crystal the weakly allowed (7)F0 - (5)D0 transition of europium ions exhibits a sufficient long dephasing time and no spectral difli.usion on a time scale of several hours at low temperature, thus an information pattern or data can be stored as a population grating in the ground state hyperfine levels. On the other hand, the study on photon-echo relaxation shows that the dephasing time T2 of Eu (3+) and other rare-earth ions doped YAG, YAlO3 strongly depends on the intensity of the excitation pulses. In Eu (3+) :YAlO3, an exponential decay of photon-echo with T2 = 53 microseconds if the excitation pulses are weak (5 vJ/pulse) was observed. However, when the excitation pulses are strong (80 pJ/pulse) they observed a much shortened T2 with a highly nonexponential decay pattern. The conclusion they derived is that the intensity-dependent dephasing rate effects are quite general, and it depends on how much the excitation intensity varies. In this paper we use transient grating formation technique showing that a temporal lattice distortion may only occur along crystal c axis, caused by EU (3+) excitation. At high excitation level the produced exciton in conduction band may also couple to the dynamical lattice relaxation process, giving rise to an apparently much shortened dephasing time.

Liu, Huimin↗
DOE OSTI2024

String-based parametrization of nucleon GPDs at any skewness: A comparison to lattice QCD

We introduce a string-based parametrization for nucleon quark and gluon generalized parton distributions (GPDs) valid at all skewness values. The conformal moments of the GPDs are expressed as sums of the spin-j nucleon A-form factor and the skewness-dependent spin-j nucleon D-form factor. This representation, which fulfills the polynomiality condition (due to Lorentz invariance) and does not rely on model-specific assumptions, is derived from t-channel string exchanges in anti-de Sitter spaces. The spin-j nucleon D-form factor is closely related to the spin-j nucleon A-form factor. We use the Mellin moments from empirical parton distributions to model the spin-j nucleon A-form factors. Using only five Regge slope parameters, fixed from the electromagnetic and gravitational form factors, our string-based parametrization generates accurate singlet, nonsinglet, isovector, and flavor-separated nucleon quark GPDs, along with symmetric nucleon gluon GPDs from their Mellin-Barnes integral representations. Our isovector nucleon quark GPD is in agreement with existing lattice data. Our string-based parametrization should facilitate the empirical extraction and global analysis of nucleon GPDs in exclusive processes, bypassing the deconvolution challenge.

Electron-ion collisions↗
DOE OSTI2025

Current Advances in i‐MAX Phases and their Two Dimensional Derivative i‐MXenes: Challenges and Opportunities (Adv. Electron. Mater. 21/2025)

The discovery of quaternary (M′ 2/3 M′′ 1/3 ) 2 AX phases has introduced newly ordered i-MAX phases in the MAX phase community. These atomically layered solids display in-plane chemical ordering of M′ and M′′, featuring a frustrated triangular lattice overlaid on an M′ honeycomb arrangement and an A Kagomé lattice. This unique structure gives rise to novel electronic and magnetic properties, paving the way for diverse applications and the creation of new MXenes. Both experimental and theoretical research have confirmed that these i-MAX phases can be chemically exfoliated into single- or multilayered and vacancy-ordered 2D transition metal carbides, known as i-MXenes. These 2D i-MXenes exhibit intriguing optical, electrochemical, piezoelectric, and magnetic properties, which are decidedly reliant on the surface functional groups (-F, -OH, -O). This review encompasses all available theoretical and experimental studies on i-MAX and i-MXenes, with a focus on their fundamental properties, organized in multiple sections. Along with the experimental investigation, significant attention is also directed toward theoretical predictions of potential i-MAX phases and i-MXenes, including their structural, vibrational, electronic, optical, magnetic, mechanical, piezoelectric, and electrochemical properties. This article provides a comprehensive understanding of vital properties of these materials by providing a review of foundational literature with existing challenges, limitations, and future perspectives.

electrochemical, electronic↗
DOE OSTI2021

Shear strength measurements and hydrostatic compression of rhenium diboride under high pressures

Shear strength measurements have been carried out on rhenium diboride, ReB 2 , to a pressure of 74 GPa using a Radial X-ray Diffraction (R-XRD) technique in a diamond anvil cell using platinum as an internal x-ray pressure standard. The R-XRD result has provided a unique insight into the deformation of hexagonal crystal lattice under non-hydrostatic compression and variation of shear strength with increasing pressure. From R-XRD data, we have estimated hydrostatic component of compression to determine an equation of state of rhenium diboride yielding a bulk modulus of K 0 = 366 ± 25 GPa with a pressure derivative $K^{'}_{0}$ = 4.3 ± 0.5 in good agreement with hydrostatic density functional theory calculations. Here, the average lower bound of shear strength (τ) from various diffraction planes was then calculated using the measured interplanar d-spacing (d m ) and hydrostatic component of d-spacing (d p ) to be shown to approach 6.7 ± 0.4 GPa at 70 GPa. Our results show that the anisotropic compression effects observed in ReB 2 under hydrostatic compression are correlated to electronic structure changes under compression as predicted by theoretical calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

High hardness and oxidation-resistant Cr-containing medium entropy ZrTaW diboride

This study reports the successful synthesis of a Cr-containing (Zr 0.30 Ta 0.34 Cr 0.06 W 0.30 )B 2 medium-entropy boride (MEB) via an in-situ reactive borothermal reduction route from oxide precursors. High-energy ball milling was employed to homogenize the precursor mixture prior to reactive densification. X-ray diffraction confirmed the formation of a predominantly AlB₂-type hexagonal diboride structure together with a secondary (W X , M 1-X )B monoboride phase. Microstructural characterization revealed compositional heterogeneity and localized W-rich regions associated with the secondary phase. The synthesized medium-entropy boride exhibited enhanced mechanical properties, which are attributed to lattice distortion and solid-solution strengthening effects. Thermogravimetric analysis revealed complex multistage oxidation behavior, and the oxidation resistance was compared with conventional ultra-high-temperature diborides. The results demonstrate the strong relationship between oxide-derived processing, compositional complexity, phase evolution, and oxidation behavior, highlighting the potential of medium-entropy borides for high-temperature structural applications

36 MATERIALS SCIENCE↗
DOE OSTI2026

A perspective on the electronic instabilities in kagome AV 3 Sb 5

The electronic properties of solids are strongly shaped by lattice geometry. A prime example is the kagome lattice, whose band structure features van Hove singularities (vHS), flat bands, and Dirac crossings. These characteristics naturally promote strong electronic correlations. In the kagome metals AV 3 Sb 5 , the Fermi level lies close to kagome-derived vHS, placing the system in a regime of heightened electronic susceptibility and correlation-driven instabilities. In this Perspective, we discuss the electronic instabilities observed experimentally in AV 3 Sb 5 , outline the physical pictures that we find most compelling, and share our views on the current excitement, open debates, and future opportunities in these materials. We view AV 3 Sb 5 as a uniquely clean platform for exploring how multiple correlated phases coexist, compete, and intertwine on a single Fermi surface, offering a level of conceptual richness comparable to that of the cuprates. Although a lot of information about AV 3 Sb 5 has been collected in recent years, we still lack a clear understanding of each of its electronic phases or their interplay. Furthermore this Perspective aims to expose the status of the field and cajole a communal effort toward a unified physical description of these compounds.

Yeh, Eric C. H. [University of California, Los Ang↗
NASA NTRS1971

Local theorems in strengthened form for lattice random variables.

Investigation of some conditions which are sufficient for a sequence of independent integral-valued lattice random variables to satisfy a local theorem in strengthened form. A number of theorems giving the conditions under which the investigated sequence satisfies a local theorem in strengthened form are proven with the aid of lemmas derived by Kruglov (1968).

Mason, J. D.↗
NASA NTRS2008

The Lattice and Thermal Radiation Conductivity of Thermal Barrier Coatings

The lattice and radiation conductivity of thermal barrier coatings was evaluated using a laser heat flux approach. A diffusion model has been established to correlate the apparent thermal conductivity of the coating to the lattice and radiation conductivity. The radiation conductivity component can be expressed as a function of temperature and the scattering and absorption properties of the coating material. High temperature scattering and absorption of the coating systems can also be derived based on the testing results using the modeling approach. The model prediction is found to have good agreement with experimental observations.

Zhu, Dongming↗
DOE OSTI2021

A nodal transport method for coupled fast-thermal reactor analysis

We report that for efficient core analyses of coupled fast-thermal reactors, a new deterministic method has been developed based on the variational nodal transport method of VARIANT. A new multigroup cross section generation procedure was devised by combining Monte Carlo lattice calculations for thermal assemblies and the two-step procedure of the MC 2 -3 code for fast assemblies. To reduce assembly homogenization errors in nodal transport calculations, a new nodal equivalence method was developed based on the partial current discontinuity factor (PCDF) and incorporated in VARIANT. A practical procedure to calculate PCDFs with fixed source supercell calculations was also devised. The performance of the proposed method was investigated using a test problem derived from the versatile coupled test reactor (VCTR) design. The new procedure produced multigroup cross sections accurately for all assemblies. VARIANT transport calculations with PCDFs produced accurate multiplication factor and power distribution compared to reference Serpent-2 Monte Carlo solutions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Electron Energy-Loss Spectroscopy and Differential Phase Contrast Imaging with Active Decision in Multimodal Electron Microscopy: Isotopic detection at the atomic scale

Isotopic engineering provides a powerful route to control phonon behavior in crystalline solids, enabling fundamental studies of lattice dynamics and heat transport at the atomic scale. Here, we directly visualize isotope-dependent phonon propagation in epitaxial Cr 2 O 3 using aberration-corrected scanning transmission electron microscopy (STEM) combined with monochromated, high-energy-resolution electron energy-loss spectroscopy (EELS). Guided by ab initio phonon calculations, we demonstrate that optical phonon modes above 70 meV are predominantly oxygen-derived and exhibit measurable redshifts upon substitution of natural 16 O by enriched 18 O. Spatially resolved vibrational spectrum imaging reveals isotope-enriched tracer layers within Cr 2 O 3 thin films, correlating isotope concentration with phonon intensity variations and vibrational energy shifts. At the nanometer and atomic scales, vibrational EELS mapping uncovers coherent phonon propagation across isotopic interfaces, consistent with theoretical phonon density of states and dispersion relations. These results establish vibrational EELS as a quantitative probe for isotope-dependent phonon transport in materials, opening new possibilities for studying energy dissipation and lattice dynamics.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Derivation of mid-infrared (5-25 microns) optical constants of some silicates and palagonite

Recent reports concerning the mid-infrared reflectance properties of silicates coupled with recent observations of the Earth and other planets in the mid-infrared and the planned Thermal Emission Spectrometer scheduled as an instrument to be included on the Mars Observer all illustrate the increasing interest in the optical properties of materials in the mid-infrared and their direct application to remote sensing observations of other planetary surfaces. As the laboratory and observational data increase they will ultimately be modeled to aid in the understanding of the composition mineralogy, and distribution of the surface and atmospheric constituents on these bodies. In order to facilitate such quantitative analyses, knowledge regarding the optical constants (real (n) and imaginary (k) indices of refraction) of a wide variety of pertinent materials is required. Examples of the application of such quantitative analyses to the interpretation of Martian surface and atmospheric constituents, based on the optical constants of minerals, are presented. This study was initially conceived in order to aid in the interpretation of Martian surface and atmospheric aerosol mineralogy. As a result, the minerals included are biased toward samples which represent hydrated and hydroxylated silicates. These include the Al and Mg end members of the 1:1 layer lattice silicates, kaolinite and serpentine, respectively; an Al-bearing 2:1 layer lattice silicate, pyrophyllite; the Mg and Al smectite clays saponite and montmorillonite, respectively; and a palagonite, typically a poorly characterized alteration product of basaltic glass. The reflectivities of all samples were determined by placing them at the focus of a near-normal reflective attachment located in a Fourier transform spectrometer. To derive the optical constants of a material as a function of wavelength, researchers used the commonly employed technique of dispersion analysis.

Roush, T. L.↗
NASA NTRS1947

The Crystal Structure at Room Temperature of Six Cast Heat-Resisting Alloys

The crystal structures of alloys 61, X-40,X-50, 422-19, 6059, and Vitallium, derived from x-ray diffraction, are discussed. The alloys have been, or are being considered for use in gas turbine applications. The predominant phase was a solid solution of the face centered cubic type of the principal constituent elements.The lattice parameters were found to be between 3.5525 and 3.5662.

Rosenbaum, Burt M.↗
DOE OSTI2020

New ideas in constraining nuclear forces

In recent years, nuclear physics has benefited greatly from the development of powerful ab initio many-body methods and their combination with interactions from chiral effective field theory. With increasing computational power and continuous development of these methods, we are entering an era of precision nuclear physics. Indeed, uncertainties from nuclear Hamiltonians now dominate over uncertainties from many-body methods. This review summarizes the current status of, and future directions in, deriving and constraining nuclear Hamiltonians.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Ground state energy of electrons in a static point-ion lattice

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Styer, D. F.↗
DOE OSTI2025

Machine-learning and first-principles investigation of lightweight medium-entropy alloys for hydrogen-storage applications

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we leverage machine learning (ML) to predict hydrogen-to-metal (H/M) ratios and solution energy by incorporating thermodynamic parameters and local lattice distortion (LLD) as key features. Our best-performing ML model provides improvements to H/M ratios and solution energies over a broad class of medium-entripy alloys (easily extendable to multi-principal-element alloys), such as Ti–Nb-X (X = Mo, Cr, Hf, Ta, V, Zr) and Co–Ni-X (X = Al, Mg, V). Ti–Nb–Mo alloys reveal compositional effects in H-storage behavior, in particular Ti, Nb, and V enhance H-storage capacity, while Mo reduces H/M and hydrogen weight percent by 40–50 %. We attributed results in molybdenum-rich alloys to slow hydrogen kinetics, as validated by our pressure-composition-temperature (PCT) isotherm experiments on pure Ti and Ti 5 Mo 95 alloys. Density functional theory (DFT) and molecular dynamics (MD) simulations also confirm that Ti and Nb promote H diffusion, whereas Mo hinders it, highlighting the interplay between electronic structure, lattice distortions, and hydrogen uptake. Notably, our Gradient Boosting Regression model identifies LLD as a critical factor in H/M predictions. Here, to aid material selection, we present two periodic tables illustrating elemental effects on (a) H 2 wt% and (b) solution energy, derived from ML, and provide a reference for identifying alloying elements that enhance hydrogen solubility and storage.

08 HYDROGEN↗
DOE OSTI2020

Thermodynamics of rotating quantum matter in the virial expansion

We characterize the high-temperature thermodynamics of rotating bosons and fermions in two-dimensional (2D) and three-dimensional (3D) isotropic harmonic trapping potentials. In this work, we begin by calculating analytically the conventional virial coefficients $b_n$ for all $\textit{n}$ in the noninteracting case, as functions of the trapping and rotational frequencies. We also report on the virial coefficients for the angular momentum and associated moment of inertia. Using the $b_n$ coefficients, we analyze the deconfined limit (in which the angular frequency matches the trapping frequency) and derive explicitly the limiting form of the partition function, showing from the thermodynamic standpoint how both the 2D and 3D cases become effectively homogeneous 2D systems. To tackle the virial coefficients in the presence of weak interactions, we implement a coarse temporal lattice approximation and obtain virial coefficients up to third order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Spectra-Orthogonal Optical Anisotropy in Wafer-Scale Molecular Crystal Monolayers

Controlling the spectral and polarization response of two-dimensional (2D) crystals is vital for developing ultrathin platforms for compact optoelectronic devices. However, independently tuning optical anisotropy and spectral response remains challenging in conventional semiconductors due to the intertwined nature of their lattice and electronic structures. Here, we report spectra-orthogonal optical anisotropy─where polarization anisotropy is tuned independently of spectral response─in wafer-scale, one-atom-thick 2D molecular crystal (2DMC) monolayers synthesized on monolayer transition-metal dichalcogenide (TMD) crystals. Utilizing the concomitant spectral consistency and structural tunability of perylene derivatives, we demonstrate tunable optical polarization anisotropy in 2DMCs with similar spectral profiles, as confirmed by room-temperature scanning tunneling microscopy and cross-polarized reflectance microscopy. Additional angle-dependent analysis of the single-crystal and polycrystalline molecular domains reveals an epitaxial relationship between the 2DMC and TMD. In conclusion, our results establish a scalable, molecule-based 2D crystalline platform for unique and tunable functionalities unattainable in covalent 2D solids.

2D materials↗