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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Calculation of electron-ion temperature equilibration rates and friction coefficients in plasmas and liquid metals using quantum molecular dynamics

In this work, we discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals, and hot solids. Promising results from this method were recently reported for various materials and physical conditions. Like other ab initio calculations, the approach offers a very useful comparison with the experimental measurements and permits an extension into conditions not covered by the experiments. The energy relaxation rate is related to the friction coefficients felt by individual ions due to their nonadiabatic interactions with electrons. Each coefficient satisfies a Kubo relation given by the time integral of the autocorrelation function of the interaction force between an ion and the electrons. These Kubo relations are evaluated using the output of quantum molecular dynamics calculations in which electrons are treated in the framework of finite-temperature density functional theory. The calculation presents difficulties that are unlike those encountered with the Kubo formulas for the electrical and thermal conductivities. In particular, the widely used Kubo-Greenwood approximation is inapplicable here. Indeed, the friction coefficients and the energy relaxation rate diverge in this approximation since it does not properly account for the electronic screening of electron-ion interactions. The inclusion of screening effects considerably complicates the calculations. We discuss the physically motivated approximations we applied to deal with these complications in order to investigate a widest range of materials and physical conditions. Unlike the standard method used for the electronic conductivities, the Kubo formulas are evaluated directly in the time domain and not in the energy domain, which spares one from needing to introduce an extraneous undetermined numerical parameter to account for the discrete character of the numerical density of states. We highlight interesting properties of the energy relaxation rate not shared by other electronic properties, in particular its self-averaging character. We then present a detailed parametric and convergence study with the numerical parameters, including the system size, the number of bands and k-points, and the physical approximations for the dielectric function and the exchange-correlation energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1976

Formation of the 0.511 MeV line in solar flares

The slowing down and annihilation of positrons and the formation of positronium in a solar flare plasma are investigated to determine how the width of the 0.511-MeV line and its strength relative to the three-photon continuum from positronium decay depend on the temperature and density of the medium in which the positron comes to rest. The calculations are limited to the cases of annihilation in a completely ionized plasma, in a partially ionized plasma with an electron/neutron density ratio of 1.0 or 0.1, and in an atomic gas with a very small ion density. Thermally averaged rate coefficients are obtained for the free annihilation of positrons and for positronium formation through radiative recombination in the fully ionized plasma. Positronium formation rates and the resultant energy distributions of the positronium atoms in the partially ionized medium are determined by numerically solving the Fokker-Planck equation in a medium where the ambient free electrons have a Maxwell-Boltzmann distribution of finite temperature but the density of the medium is sufficiently low that positronium atoms decay without further collisions following their formation. A Monte Carlo calculation is performed for the positron energy loss, positronium formation through charge exchange, and positronium breakup in the weakly ionized medium. The energy distributions of decaying positronium atoms and the relative number of triplet to singlet positronium decays are evaluated for ion concentrations and densities characteristic of the solar photosphere.

Crannell, C. J.↗
DOE OSTI2024

Boundary correlators and the Schwarzian mode

The effective low temperature dynamics of near-extremal black holes is governed by the quantum fluctuations of the Schwarzian mode of JT gravity. Utilizing as a proxy a planar charged black hole in asymptotically Anti-de-Sitter spacetime, we investigate the effects of these fluctuations on a probe scalar field. The corresponding holographic real-time boundary correlators are computed following a holographic renormalization procedure, using the dubbed gravitational Schwinger-Keldysh geometry (grSK) and known exact results of boundary correlators from the near-horizon region. This analysis gives rise to a retarded Green’s function that decays as a power law for late Lorentzian times. Its analytic structure indicates the presence of a branch cut in the complex frequency domain at finite temperature. These features are a non-perturbative hallmark that prevails as long as the planar transverse space is kept compact.

2D Gravity↗
DOE OSTI2026

Origin of Metal-Insulator Transition in Rare-Earth Nickelates

Rare-earth nickelates RNiO3 (R=rare-earth element) undergo coupled structural, metal-insulator, and magnetic changes as temperature is lowered. Because the metal-insulator transition often occurs together with a symmetry-lowering distortion, it is commonly viewed as lattice driven. Here we use QSGW calculations to separate the roles of spin and structure. In the high-symmetry Pbnm phase, imposing spin disproportionation already starts to open an electronic gap, although the undistorted lattice cannot stabilize a full insulating state in both spin channels. In the low-symmetry P21/n phase, removing the spin disproportionation destroys the insulating solution even though the bond disproportionation remains. These tests show that spin disproportionation is the primary electronic driver of gap formation, while structural disproportionation acts as the enabler that allows the inequivalent Ni states to become spatially separated and fully insulating. As an explicit finite-temperature example, machine-learned molecular dynamics for NdNiO3 at 220 K shows that a nominally high-symmetry Pbnm structure dynamically samples local Ni-O bond disproportionation, while retaining Pbnm symmetry on average. This illustrates a general structural channel by which thermal fluctuations in the high-symmetry phase can help stabilize locally spin-disproportionated states.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗
DOE OSTI2026

Thermal exchange-correlation functionals: Capturing quantum electron behavior in warm, dense plasmas

We summarize and give perspective upon recent progress in developing non-empirical constraint-based thermal (i.e., free energy) exchange-correlation (XC) density functionals essential for accurate description of the quantum behavior of electrons in warm, dense plasmas. After delineating the critical role of ground-state functionals for zero-temperature, time-dependent DFT, we outline the underpinnings of local density approximation, generalized gradient approximation (GGA), and meta-GGA XC free-energy functionals. Two basic thermalization principles for upgrading ground-state XC functionals to successful thermal ones are emphasized. Then, we turn to a long-standing challenge, assessment of the accuracy of well-founded functionals. Unlike the ground state, there are a few exact results for large T and P. An exception is path integral Monte Carlo (PIMC) data for dense H/D and He plasmas. For those, we did ab initio molecular dynamics simulations under selected thermodynamic conditions employing five thermal XC functionals: two approximate thermal GGAs, fully thermal GGA, an approximate meta-GGA, and fully thermal meta-GGA. Comparisons with the PIMC data show that functionals thermalized by augmenting a non-thermal functional with a lower-level thermal contribution are inferior to functionals with thermal XC and spatial inhomogeneity effects taken into account at the same level of refinement. We believe this and similar evidence should be convincing to the high-energy density physics community of the necessity of use of proper thermal XC functionals in simulation studies of finite-temperature quantum effects in warm, dense plasmas.

Ab-initio molecular dynamics↗
DOE OSTI2024

Imaginary phonon modes and phonon-mediated superconductivity in Y 2 C 3

For Y 2 C 3 with a superconducting critical temperature ($T_c$) ~18 K, zone-center imaginary optical phonon modes have been found for the high-symmetry I-43d structure due to C dimer wobbling motion and electronic instability from a flat band near Fermi energy. After lattice distortion to the more stable lowest-symmetry P1 structure, these stabilized low-energy phonon modes with a mixed C and Y character carry a strong electronphonon coupling to give rise to the observed sizable $T_c$. Our work shows that compounds with the calculated dynamical instability should not be simply excluded in the high-throughput search for new phonon-mediated superconductors. Moreover, we have studied the phase stability of the I-43d structure by calculating the enthalpy of different structural motifs of binary compounds containing group-IV elements at the 2:3 composition and also exploring the energy landscapes via ab initio molecular dynamics near and out of the I-43d structure. Here, our results show that the I-43d-type structures with C dimers are preferred in the low to medium pressure range. Because of the wobbling motion of the C dimers, there are many local energy minimums with degenerated energies. Thus, the ensemble average of many I-43d-distorted structures with C dimer wobbling motion at finite temperature still gives an overall I-43d structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

An electronic-structure-centered perspective is presented on permanent-magnet (PM) design, highlighting two key levers, that is, saturation magnetization (M s ), governed by 3d-band filling and exchange physics, and magnetocrystalline anisotropy energy (MAE), arising from spin-orbit coupling (SOC) on anisotropic orbital populations. Reviewing current practices, including DFT-based MAE/J ij extraction, atomistic-spin and micromagnetic modeling, and high-throughput machine learning (ML) pipelines, three bottlenecks limiting predictive discovery is identified that is i) electronic-structure accuracy for small MAE (sensitive to functional choice, Hubbard U, and many-body effects), ii) finite-temperature and kinetic realism (phonon/magnon renormalization, ordering kinetics), and iii) descriptor and multiscale decoupling (lack of SOC-weighted and orbital-resolved fingerprints). Deep dives into the electronic-structure of Nd─Fe─B and Fe─N show how these fingerprints govern magnetic performance, motivating DFT- and quantum-mechanics-based descriptors for discovery. Unbiased, structure-driven exploration, coupled with high-throughput simulations, ML, generative AI, and reasoning models, accelerates candidate identification and propagates insights across scales. Addressing supply-chain risks, on future needs of designing “critical-element-free” magnets with tailored microstructure and high energy products is emphasized. By integrating electronic fingerprints, AI reasoning, and multiscale modeling, a practical roadmap is provided for rare-earth-lean or rare-earth free, high-performance, sustainable PMs.

Singh, Prashant [Ames Laboratory, and Iowa State U↗
DOE OSTI2023

Building materials genome from ground‐state configuration to engineering advance

Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The top-down approach by decoding genomic building blocks of individual phases from experimental observations is nonunique. The density functional theory (DFT), as a state-of-the-art solution of quantum mechanics, prescribes the existence of a ground-state configuration at 0 K for a given system. It is self-evident that the ground-state configuration alone is insufficient to describe a phase at finite temperatures as symmetry-breaking non-ground-state configurations are excited statistically at temperatures above 0 K. Our multiscale entropy approach (recently terms as Zentropy theory) postulates that the entropy of a phase is composed of the sum of the entropy of each configuration weighted by its probability plus the configurational entropy among all configurations. Consequently, the partition function of each configuration in statistical mechanics needs to be evaluated by its free energy rather than total energy. The combination of the ground-state and symmetry-breaking non-ground-state configurations represents the building blocks of materials and can be used to quantitatively predict free energy of individual phases with the free energy of each configuration predicted from DFT as well as all properties derived from free energy of individual phases.

CALPHAD↗
DOE OSTI2023

Machine Learning for First Principles Calculations of Material Properties for Ferromagnetic Materials

The investigation of finite temperature properties using Monte-Carlo (MC) methods requires a large number of evaluations of the system’s Hamiltonian to sample the phase space needed to obtain physical observables as function of temperature. DFT calculations can provide accurate evaluations of the energies, but they are too computationally expensive for routine simulations. To circumvent this problem, machine-learning (ML) based surrogate models have been developed and implemented on high-performance computing (HPC) architectures. In this paper, we describe two ML methods (linear mixing model and HydraGNN) as surrogates for first principles density functional theory (DFT) calculations with classical MC simulations. These two surrogate models are used to learn the dependence of target physical properties from complex compositions and interactions of their constituents. We present the predictive performance of these two surrogate models with respect to their complexity while avoiding the danger of overfitting the model. An important aspect of our approach is the periodic retraining with newly generated first principles data based on the progressive exploration of the system’s phase space by the MC simulation. The numerical results show that HydraGNN model attains superior predictive performance compared to the linear mixing model for magnetic alloy materials.

Eisenbach, Markus↗
DOE OSTI2022

Non-Abelian electric field correlator at NLO for dark matter relic abundance and quarkonium transport

We perform a complete next-to-leading order calculation of the non-Abelian electric field correlator in a SU(N c ) plasma, which encodes properties of the plasma relevant for heavy particle bound state formation and dissociation, and is different from the correlator for the heavy quark diffusion coefficient. The calculation is carried out in the real-time formalism of thermal field theory and includes both vacuum and finite temperature contributions. By working in the R ξ gauge, we explicitly show the results are gauge independent, infrared and collinear safe. The renormalization group equation of this electric field correlator is determined by that of the strong coupling constant. Our next-to-leading order calculation can be directly applied to any dipole singlet-adjoint transition of heavy particle pairs. For example, it can be used to describe dissociation and (re)generation of heavy quarkonia inside the quark-gluon plasma well below the melting temperature, as well as heavy dark matter pairs (or charged co-annihilating partners) in the early universe.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Dynamics of dark matter misalignment through the Higgs portal

A light singlet scalar field feebly coupled through the super-renormalizable Higgs portal provides a minimal and well-motivated realization of ultra-light bosonic dark matter. We study the cosmological production of dark matter in this model by elucidating the dynamics of two sources of scalar field misalignment generated during the radiation era. For large scalar masses (above $\mathcal{O}$ (10 −3 eV)), dark matter is produced through thermal misalignment, by which the scalar field is driven towards large field values as a result of the finite-temperature effective potential. The dominance of thermal misalignment in this mass range leads to a sharp relic abundance prediction which is, to a significant extent, insensitive to the initial conditions of the scalar field. On the other hand, for low mass scalars (below $\mathcal{O}$ (10 −5 eV)), dark matter is produced via VEV misalignment, which is caused by the induced scalar field vacuum expectation value triggered by the electroweak phase transition. We show that the relic abundance in this low mass range is sensitive to the scalar field initial conditions. In the intermediate mass range, the relic abundance is a consequence of a competition between thermal misalignment and VEV misalignment, which can potentially lead to novel forced resonance effects which cause a recurring enhancement and suppression in the late time oscillation amplitude as a function of the scalar mass. We compare our relic abundance predictions with constraints and projections from equivalence principle and inverse square law tests, stellar cooling, resonant molecular absorption, and observations of extra-galactic background light and diffuse X-ray backgrounds. New experimental ideas are needed to probe most of the cosmologically motivated regions of parameter space.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

On the interplay between magnetic field and anisotropy in holographic QCD

We investigate the combined effects of anisotropy and a magnetic field in strongly interacting gauge theories by the gauge/gravity correspondence. Our main motivation is the quark-gluon plasma produced in off-central heavy-ion collisions which exhibits large anisotropy in pressure gradients as well as large external magnetic fields. We explore two different configurations, with the anisotropy either parallel or perpendicular to the magnetic field, focusing on the competition and interplay between the two. A detailed study of the RG flow in the ground state reveals a rich structure where depending on which of the two, anisotropy or magnetic field, is stronger, intermediate geometries with approximate AdS 4 × $\mathbb{R}$ and AdS 3 × $\mathbb{R}$ 2 factors arise. This competition is also manifest in the phase structure at finite temperature, specifically in the dependence of the chiral transition temperature on anisotropy and magnetic field, from which we infer the presence of inverse magnetic and anisotropic catalyses of the chiral condensate. Finally, we consider other salient observables in the theory, including the quark-antiquark potential, shear viscosity, entanglement entropy and the butterfly velocity. We demonstrate that they serve as good probes of the theory, in particular, distinguishing between the effects of the magnetic field and anisotropy in the ground and plasma states. We also find that the butterfly velocity, which codifies how fast information propagates in the plasma, exhibits a rich structure as a function of temperature, anisotropy and magnetic field, exceeding the conformal value in certain regimes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Characters, quasinormal modes, and Schwinger pairs in dS 2 with flux

An integral representation of the 1-loop partition function for charged scalars and spinors, minimally coupled to a uniform U(1) field on S 2 , is given in terms of SO(1, 2) Harish-Chandra group characters and evaluated exactly in terms of Hurwitz ζ-functions. Analytically continuing the U(1) field, we interpret the path integrals as quasicanonical partition functions in dS 2 with an electric field. The character itself is obtained as a trace over states living at the future boundary of de Sitter and has a quasinormal mode expansion. The imaginary part of the partition function captures Schwinger pair creation in the static patch at finite temperature. The thermal enhancement is most noticeable for scalar masses below Hubble and leads to non-monotonicity of the current as a function of the field. This parameter range, when dimensionally reducing from a charged or rotating Nariai spacetime, is excluded by Swampland-inspired bounds. Around the AdS 2 black hole, in contrast to dS 2 , there is a threshold to pair creation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Universal asymptotics for high energy CFT data

Equilibrium finite temperature observables of a CFT can be described by a local effective action for background fields — a “thermal effective action”. This effective action determines the asymptotic density of states of a CFT as a detailed function of dimension and spin. We discuss subleading perturbative and nonperturbative corrections to the density, comparing with free and holographic examples. We furthermore show how to use the thermal effective action on more complicated geometries at special locations called “hot spots”. The hot spot idea makes a prediction for a CFT partition function on a higher-dimensional version of a genus-2 Riemann surface, in a particular high temperature limit. By decomposing the partition function into a novel higher-dimensional version of genus-2 conformal blocks (which we compute at large scaling dimension), we extract the asymptotic density of heavy-heavy-heavy OPE coefficients in a higher-dimensional CFT. We also compute asymptotics of thermal 1-point functions using the same techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Non-equilibrium effective field theory and second sound

We investigate the phenomenon of second sound in various states of matter from the perspective of non-equilibrium effective field theory (EFT). In particular, for each state of matter considered, we find that at least two (though sometimes multiple) qualitatively different EFTs exist at finite temperature such that there is always at least one EFT with a propagating second-sound wave and at least one with no such second-sound wave. To aid in the construction of these EFTs, we use the method of cosets developed for non-equilibrium systems. It turns out that the difference between the EFTs with and without second-sound modes can be understood as arising from different choices of a new kind of inverse Higgs constraint. Finally, we demonstrate that it is possible to bypass the need for new inverse Higgs constraints by formulating EFTs on a new kind of manifold that is like the usual fluid worldvolume, but with reduced gauge symmetries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Thermal bootstrap of matrix quantum mechanics

We implement a bootstrap method that combines stationary state conditions, thermal inequalities, and semidefinite relaxations of matrix logarithm in the ungauged one-matrix quantum mechanics, at finite rank N as well as in the large N limit, and determine finite temperature observables that interpolate between available analytic results in the low and high temperature limits respectively. We also obtain bootstrap bounds on thermal phase transition as well as preliminary results in the ungauged two-matrix quantum mechanics.

1/N Expansion↗
DOE OSTI2021

Effective field theory of stochastic diffusion from gravity

Planar black holes in AdS have long-lived quasinormal modes which capture the physics of charge and momentum diffusion in the dual field theory. How should we characterize the effective dynamics of a probe system coupled to the conserved currents of the dual field theory? Specifically, how would such a probe record the long-lived memory of the black hole and its Hawking fluctuations? We address this question by exhibiting a universal gauge invariant framework which captures the physics of stochastic diffusion in holography: a designer scalar with a gravitational coupling governed by a single parameter, the Markovianity index. We argue that the physics of gauge and gravitational perturbations of a planar Schwarzschild-AdS black hole can be efficiently captured by such designer scalars. We demonstrate that this framework allows one to decouple, at the quadratic order, the long-lived quasinormal and Hawking modes from the short-lived ones. It furthermore provides a template for analyzing fluctuating open quantum field theories with memory. In particular, we use this set-up to analyze the diffusive Hawking photons and gravitons about a planar Schwarzschild-AdS black hole and derive the quadratic effective action that governs fluctuating hydrodynamics of the dual CFT. Along the way we also derive results relevant for probes of hyperscaling violating backgrounds at finite temperature.

79 ASTRONOMY AND ASTROPHYSICS↗