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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ab Initio Transport Calculations: From Normal to Superconducting Current

Applying the Bogoliubov-de Gennes equations with density-functional theory, it is possible to formulate first principles description of current-phase relationships in superconducting/normal (magnetic)/superconducting tri-layers. Such structures are the basis for the superconducting analog of Magnetoresistive random access memory devices (JMRAM). In a recent paper1 we presented results from the first attempt to formulate such a theory, applied to the Nb/Ni/Nb trilayers. In the present work we provide computational details, explaining how to construct key ingredient (scattering matrices SN ) in a framework of linear muffin-tin orbitals (LMTO).

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2025

Map of the Zintl AM 2 Pn 2 Compounds: Influence of Chemistry on Stability and Electronic Structure

The AM 2 Pn 2 (A= Ca, Sr, Ba, Yb, Mg; M = Zn, Cd, Mg; and Pn = N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in single-junction and tandem solar cells. In this paper, we will, from first principles, explore the entire family of AM 2 Pn 2 compounds in terms of their ground-state structure, thermodynamic stability, and electronic structure. We also perform photoluminescence spectroscopy on bulk powder and thin film samples to verify our results, including the first measurements of the band gaps of SrCd 2 P 2 and CaCd 2 P 2 . The AM 2 Pn 2 compounds exhibit broad stability, are mostly isostructural to CaAl 2 Si 2 (P$\overline{3}$m1), and cover a wide range of band gaps from 0 to beyond 3 eV. This could make them useful for a variety of purposes, for which we propose several candidates, such as CaZn 2 N 2 for tandem top cell solar absorbers and SrCd 2 Sb 2 and CaZn 2 Sb 2 for infrared detectors. By examining the band structures of the AM 2 Pn 2 , we find that Mg 3 Sb 2 has the most promise as a thermoelectric material due to several off-Γ valence band pockets, which are unique to it among the compositions studied here.

14 SOLAR ENERGY↗
NASA NTRS1984

Spaceborne receivers: Basic principles

The underlying principles of operation of microwave receivers for space observations of planetary surfaces were examined. The design philosophy of the receiver as it is applied to operate functionally as an efficient receiving system, the principle of operation of the key components of the receiver, and the important differences among receiver types are explained. The operating performance and the sensitivity expectations for both the modulated and total power receiver configurations are outlined. The expressions are derived from first principles and are developed through the important intermediate stages to form practicle and easily applied equations. The transfer of thermodynamic energy from point to point within the receiver is illustrated. The language of microwave receivers is applied statistics.

Stacey, J. M.↗
DOE OSTI2022

Magnetic anisotropy in two-orbital models

Motivated by the recent first-principle discovery of giant perpendicular magnetic anisotropy (PMA) in Fe/III–V nitride thin films, we theoretically study magnetic crystalline anisotropy(MCA) in a series of lattices with trigonal symmetry. Due to the trigonal crystal field, MCA in these lattices is dominated by first-order perturbation of the spin–orbit coupling (SOC) in the atomic limit, instead of second-order in conventional transition metal materials. In particular, the proportionality between MCA and SOC is robust in Kagome and pyrochlore lattices due to the flat bands therein. While in triangle lattice the second-order relation is restored under the bandwidth effect. Furthermore, these findings give rise to a new understanding of magnetic anisotropy and provide a guide for the future hunting of high PMA materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accuracy in Resolving the First Hydration Layer on a Transition-Metal Oxide Surface: Experiment (AP-XPS) and Theory

Understanding the equilibrium conditions at the metal oxide/aqueous interface is a key component toward visualizing the structure of water in confined environments and differentiating the catalytic activity of transition-metal oxides. While ambient pressure X-ray photoelectron spectroscopy (AP-XPS) has been the primary technique to investigate the formation of a hydration layer on many surfaces, results over the extended relative humidity (RH) range accessible experimentally have not been compared quantitatively to theoretical predictions. With the use of first-principles theoretical methods and accumulated knowledge of AP-XPS spectral analysis, we do so here for a model surface, TiO 2 -terminated undoped SrTiO 3 (100) (STO). The measured distribution of OH and H 2 O coverages from vacuum up to the first hydration layer is in good agreement with a static density functional theory (DFT) configuration involving partial dissociation of H 2 O per Ti-atom mediated by H-bonding. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K for select coverages (1/4, 1/2, and 1 ML) test the role of fluctuations and entropy in the competition between adsorption and dissociation with coverage. This comparison between theory and experiment for OH and H 2 O coverages on STO provides a foundation for a more quantitative assessment of the first hydration layer and associated competition between adsorption, dissociation, and H-bonding on transition-metal oxide surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures

Abstract Earth-abundant antimony trisulfide (Sb 2 S 3 ), or simply antimonite, is a promising material for capturing natural energies like solar power and heat flux. The layered structure, held up by weak van-der Waals forces, induces anisotropic behaviors in carrier transportation and thermal expansion. Here, we used stress as mechanical stimuli to destabilize the layered structure and observed the structural phase transition to a three-dimensional (3D) structure. We combined in situ x-ray diffraction (XRD), Raman spectroscopy, ultraviolet-visible spectroscopy, and first-principles calculations to study the evolution of structure and bandgap width up to 20.1 GPa. The optical band gap energy of Sb 2 S 3 followed a two-step hierarchical sequence at approximately 4 and 11 GPa. We also revealed that the first step of change is mainly caused by the redistribution of band states near the conduction band maximum. The second transition is controlled by an isostructural phase transition, with collapsed layers and the formation of a higher coordinated bulky structure. The band gap reduced from 1.73 eV at ambient to 0.68 eV at 15 GPa, making it a promising thermoelectric material under high pressure.

Cui, Zhongxun (ORCID:0000000275044177)↗
DOE OSTI2020

Completely Positive, Simple, and Possibly Highly Accurate Approximation of the Redfield Equation

Here we present a Lindblad master equation that approximates the Redfield equation, a well known master equation derived from first principles, without significantly compromising the range of applicability of the Redfield equation. Instead of full-scale coarse-graining, this approximation only truncates terms in the Redfield equation that average out over a time-scale typical of the quantum system. The first step in this approximation is to properly renormalize the system Hamiltonian, to symmetrize the gains and losses of the state due to the environmental coupling. In the second step, we swap out an arithmetic mean of the spectral density with a geometric one, in these gains and losses, thereby restoring complete positivity. This completely positive approximation, GAME (geometric-arithmetic master equation), is adaptable between its time-independent, time-dependent, and Floquet form. In the exactly solvable, three-level, Jaynes-Cummings model, we find that the error of the approximate state is almost an order of magnitude lower than that obtained by solving the coarse-grained stochastic master equation. As a test-bed, we use a ferromagnetic Heisenberg spin-chain with long-range dipole-dipole coupling between up to 25-spins, and study the differences between various master equations. We find that GAME has the highest accuracy per computational resource.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Double band inversion in the topological phase transition of Ge 1-x Sn x alloys

Abstract We use first-principles simulation and alchemical mixing approximation to reveal the unique double band inversion and topological phase transition in Ge Sn alloys. Wave function parity, spatial charge distribution and surface state spectrum analyses suggest that the band inversion in Ge Sn is relayed by its first valence band. As the system evolves from Ge to -Sn, its conduction band moves down, and inverts with the first and the second valence bands consecutively. The first band inversion makes the system nontrivial, while the second one does not change the topological invariant of the system. Both of the band inversions yield surface modes spanning the individual inverted gaps, but only the surface mode in the upper gap associates with the nontrivial nature of tensile-strained -Sn.

Physics↗
NASA NTRS1983

Energy dynamics in stressed magnetic fields - The filamentation and flare instabilities

The thermal and tearing instabilities are believed to be the two primary temperature modification mechanisms in sheared astrophysical magnetic fields. The former gives rise to the formation of cool filaments and the latter to the release of magnetic energy. It has long been known that these processes are interrelated, most conspicuously in the case of the solar corona where prominences often precede flares within the same magnetic structure. It is also clear, from first principles, that the energy transport underlying the thermal instability should have a strong effect on the resistivity which facilitates magnetic tearing, and that the energy release of the latter should affect the temperature drop of the former. This paper describes some results of the first calculations which attempt to unify the dynamic treatment of these two coexisting instabilities. Growth rates as a function of resistivity, and examples of the primary mode structures are provided, along with a discussion of some critical aspects of the interaction of these two astrophysical energy flux mechanisms.

Van Hoven, G.↗
DOE OSTI2025

Earth-Centered, Earth-Fixed Inertial Navigation System & Error-State Kalman Filter Reference Manual

This is a self-contained reference document that derives the equations necessary to build a combined inertial navigation system and error-state Kalman filter. Coordinate transform, linear time invariant system, inertial sensing, and error-state Kalman filtering theory is built up from first principles. This theory is then leveraged to derive the system equations for two combined inertial navigation system and error-state Kalman filters: (1) a 15-state system modeling white-noise-integrating accelerometer and gyroscope biases, and (2) a 39-state system modeling static and first-order Gauss-Markov accelerometer and gyroscope biases, scale factor errors, and cross-axis sensitivity errors.

42 ENGINEERING↗
DOE OSTI2022

A general framework for gravitational charges and holographic renormalization

We develop a general framework for constructing charges associated with diffeomorphisms in gravitational theories using covariant phase space techniques. This framework encompasses both localized charges associated with space–time subregions, as well as global conserved charges of the full space–time. Expressions for the charges include contributions from the boundary and corner terms in the subregion action, and are rendered unambiguous by appealing to the variational principle for the subregion, which selects a preferred form of the symplectic flux through the boundaries. The Poisson brackets of the charges on the subregion phase space are shown to reproduce the bracket of Barnich and Troessaert for open subsystems, thereby giving a novel derivation of this bracket from first principles. In the context of asymptotic boundaries, we show that the procedure of holographic renormalization can be always applied to obtain finite charges and fluxes once suitable counterterms have been found to ensure a finite action. This enables the study of larger asymptotic symmetry groups by loosening the boundary conditions imposed at infinity. We further present an algorithm for explicitly computing the counterterms that renormalize the action and symplectic potential, and, as an application of our framework, demonstrate that it reproduces known expressions for the charges of the generalized Bondi–Metzner–Sachs algebra.

Physics↗
DOE OSTI2020

NWChem: Past, present, and future

Specialized computational chemistry packages have permanently reshaped the landscape of chemical sciences by providing tools to support and guide the experimental effort and for prediction of chemical and materials properties. In this regard, a special role has been played by electronic structure packages where complex chemical and materials processes can be modeled using first-principle-driven methodologies. Over the last few decades, the rapid development of computing technologies and a tremendous increase in computational power has offered a unique chance to study complex chemical transformations using sophisticated and predictive many-body techniques to describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, a critical role has been played by novel parallel algorithms capable of taking advantage of computational resources to address polynomial scaling of electronic structure methods. NWChem was among the first electronic structure codes that focused on delivering scalable performance for electronic structure simulations. Herein, we briefly review the NWChem suite of computational codes including its history, design principles, parallel tools, current capabilities, outreach and outlook.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Measurement of the Sixth-Order Cumulant of Net-Proton Multiplicity Distributions in Au + Au Collisions at s NN = 27 , 54.4, and 200 GeV at RHIC

According to first principle Lattice QCD calculations, the transition from quark-gluon plasma to hadronic matter is a smooth crossover in the region µB ≤ Tc. As a result, higher-order cumulants and their ratios are predicted to be negative, C 6 /C 2 < 0, for example. In this paper, we report the first measurement of the midrapidity net-proton C 6 /C 2 from 27, 54.4 and 200 GeV Au+Au collisions at RHIC. The dependence on collision centrality and kinematic acceptance in (p T, y ) are analyzed. While for 27 and 54.4 GeV collisions the C 6 /C 2 values are close to zero within uncertainties, it is observed that for 200 GeV collisions, the C 6 /C 2 ratio becomes progressively negative from peripheral to central collisions. Transport model calculations without critical dynamics predict values around zero. These observations seem to favor a smooth crossover in the high energy nuclear collisions at RHIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1995

Improved Capacitive Liquid-Level Probe

Improved capacitive probe designed to measure level of dielectric liquid in tank. In original application, liquid is hydrogen at low temperature, but design principles applicable to measurement of levels of other dielectric liquids in various temperature ranges. Outstanding features of design those making probe insensitive to temperature-induced and other spurious capacitive effects that otherwise distort capacitive liquid-level readings, and those making it possible to calibrate probe mostly by calculation from first principles.

Ziemke, Robert A.↗
DOE OSTI2024

Anisotropic 2D van der Waals Magnets Hosting 1D Spin Chains

Abstract The exploration of 1D magnetism, frequently portrayed as spin chains, constitutes an actively pursued research field that illuminates fundamental principles in many‐body problems and applications in magnonics and spintronics. The inherent reduction in dimensionality often leads to robust spin fluctuations, impacting magnetic ordering and resulting in novel magnetic phenomena. Here, structural, magnetic, and optical properties of highly anisotropic 2D van der Waals antiferromagnets that uniquely host spin chains are explored. First‐principle calculations reveal that the weakest interaction is interchain, leading to essentially 1D magnetic behavior in each layer. With the additional degree of freedom arising from its anisotropic structure, the structure is engineered by alloying, varying the 1D spin chain lengths using electron beam irradiation, or twisting for localized patterning, and spin textures are calculated, predicting robust stability of the antiferromagnetic ordering. Comparing with other spin chain magnets, these materials are anticipated to bring fresh perspectives on harvesting low‐dimensional magnetism.

1D magnetism↗
DOE OSTI2021

Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

Abstract Recent experiments identified Co 3 Sn 2 S 2 as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co 3 MM’X 2 (M/M’ = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co 3 SnPbS 2 alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω −1 cm −1 ) that is larger than that of Co 2 Sn 2 S 2 . Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Efficient Langevin dynamics for “noisy” forces

Efficient Boltzmann-sampling using first-principles methods is challenging for extended systems due to the steep scaling of electronic structure methods with the system size. Additionally, stochastic approaches provide a gentler system-size dependency at the cost of introducing “noisy” forces, which could limit the efficiency of the sampling. When the forces are deterministic, the first-order Langevin dynamics (FOLD) offers efficient sampling by combining a well-chosen preconditioning matrix S with a time-step-bias-mitigating propagator [G. Mazzola and S. Sorella, Phys. Rev. Lett. 118, 015703 (2017)]. However, when forces are noisy, S is set equal to the force-covariance matrix, a procedure that severely limits the efficiency and the stability of the sampling. Here, we develop a new, general, optimal, and stable sampling approach for FOLD under noisy forces. We apply it for silicon nanocrystals treated with stochastic density functional theory and show efficiency improvements by an order-of-magnitude.

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

Infrared spectroscopy data- and physics-driven machine learning for characterizing surface microstructure of complex materials

There is a need to characterize complex materials and their dynamics under reaction conditions to accelerate materials design. Adsorbate vibrational excitations are selective to adsorbate/surface interactions and infrared (IR) spectra associated with activating adsorbate vibrational modes are accurate, capture details of most modes, and can be obtained operando. Current interpretation depends on heuristic peak assignments for simple spectra, precluding the possibility of obtaining detailed structural information. Here, we combine data-based approaches with chemistry-dependent problem formulation to develop physics-driven surrogate models that generate synthetic IR spectra from first-principles calculations. Using synthetic IR spectra of carbon monoxide on platinum, we implement multinomial regression via neural network ensembles to learn probability distributions functions (pdfs) that describe adsorption sites and quantify uncertainty. We use these pdfs to infer detailed surface microstructure from experimental spectra and extend this methodology to other systems as a first step towards characterizing complex interfaces and closing the materials gap.

Science & Technology - Other Topics↗