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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Tunable Magnon Interactions in a Ferromagnetic Spin-1 Chain

NiNb 2 O 6 is an almost ideal realization of a 1D spin-1 ferromagnetic Heisenberg chain compound with weak unidirectional anisotropy. Using time-domain THz spectroscopy, we measure the low-energy electrodynamic response of NiNb 2 O 6 as a function of temperature and external magnetic field. At low temperatures, we find a magnonlike spin excitation, which corresponds to the lowest energy excitation at q ~ 0. At higher temperatures, we unexpectedly observe a temperature-dependent renormalization of the spin-excitation energy, which has a strong dependence on field direction. Using theoretical arguments, exact diagonalizations, and finite temperature dynamical Lanczos calculations, we construct a picture of magnon-magnon interactions that naturally explains the observed renormalization. In this work, we show how magnetic field strength and direction may be used to directly tune the sign of the magnon-magnon interaction. This unique scenario is a consequence of the spin-1 nature and has no analog in the more widely studied spin-1/2 systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nature of the nonequilibrium phase transition in the non-Markovian driven Dicke model

The Dicke model famously exhibits a phase transition to a superradiant phase with a macroscopic population of photons and is realized in multiple settings in open quantum systems. In this paper, we study a variant of the Dicke model where the cavity mode is lossy due to the coupling to a Markovian environment while the atomic mode is coupled to a colored bath. We analytically investigate this model by inspecting its low-frequency behavior via the Schwinger-Keldysh field theory and carefully examine the nature of the corresponding superradiant phase transition. Integrating out the fast modes, we can identify a simple effective theory allowing us to derive analytical expressions for various critical exponents including the dynamical exponent. We find excellent agreement with previous numerical results when the non-Markovian bath is at zero temperature; however, contrary to these studies, our low-frequency approach reveals that the same exponents govern the critical behavior when the colored bath is at finite temperature unless the chemical potential is zero. Furthermore, we show that the superradiant phase transition is classical in nature, while it is genuinely nonequilibrium. In this work, we derive a fractional Langevin equation and conjecture the associated fractional Fokker-Planck equation that captures the system's long-time memory as well as its nonequilibrium behavior. Finally, we consider finite-size effects at the phase transition and identify the finite-size scaling exponents, unlocking a rich behavior in both statics and dynamics of the photonic and atomic observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Fragile Topology and Flat-Band Superconductivity in the Strong-Coupling Regime

In flat bands, superconductivity can lead to surprising transport effects. The superfluid “mobility”, in the form of the superfluid weight D s , does not draw from the curvature of the band but has a purely band-geometric origin. In a mean-field description, a nonzero Chern number or fragile topology sets a lower bound for D s , which, via the Berezinskii-Kosterlitz-Thouless mechanism, might explain the relatively high superconducting transition temperature measured in magic-angle twisted bilayer graphene (MATBG). For fragile topology, relevant for the bilayer system, the fate of this bound for finite temperature and beyond the mean-field approximation remained, however, unclear. Here, we numerically use exact Monte Carlo simulations to study an attractive Hubbard model in flat bands with topological properties akin to those of MATBG. We find a superconducting phase transition with a critical temperature that scales linearly with the interaction strength. Then, we investigate the robustness of the superconducting state to the addition of trivial bands that may or may not trivialize the fragile topology. Our results substantiate the validity of the topological bound beyond the mean-field regime and further stress the importance of fragile topology for flat-band superconductivity.

2-dimensional systems↗
DOE OSTI2024

Logarithmic Corrections to Kerr Thermodynamics

Recent work has shown that loop corrections from massless particles generate $\frac{3}{2}$ ⁢log⁡𝑇 Hawking corrections to black hole entropy which dominate the thermodynamics of cold near-extreme charged black holes. Here we adapt this analysis to near-extreme Kerr black holes. Like AdS 2 ×𝑆 2 , the near-horizon extreme Kerr (NHEK) metric has a family of normalizable zero modes corresponding to reparametrizations of boundary time. The path integral over these zero modes leads to an infrared divergence in the one-loop approximation to the Euclidean NHEK partition function. We regulate this divergence by retaining the leading finite temperature correction in the NHEK scaling limit. This “not-NHEK” geometry lifts the eigenvalues of the zero modes, rendering the path integral infrared finite. The quantum-corrected near-extremal entropy exhibits $\frac{3}{2}$ ⁢log⁡𝑇 Hawking behavior characteristic of the Schwarzian model and predicts a lifting of the ground state degeneracy for the extremal Kerr black hole.

General relativity↗
DOE OSTI2021

Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI 3 described by first-principles based tight-binding model

Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI$_3$ based on density functional theory (DFT) calculations to calculate electronic structure for finite temperature crystal structures at the length scale of thermal disorder and carrier localization. The model predicts individual Hamiltonian matrix elements and band structures with high accuracy, owing to the inclusion of additional matrix elements and descriptors for non-Coulombic interactions. We apply this model to electronic structure at length and time scales inaccessible to first principles methods, finding an increase in band gap, carrier mass, and the sub-picosecond fluctuations in these quantities with increasing temperature as well as the onset of carrier localization in large supercells induced by thermal disorder at 300 K. Finally, we identify the length scale $L^*= 5$ nm as the onset of localization in the electronic structure, associated with associated with decreasing band edge fluctuations, increasing carrier mass, and Rashba splitting approaching zero.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-temperature quantum coherence of spinons in a rare-earth spin chain

Conventional wisdom dictates that quantum effects become unimportant at high temperatures. In magnets, when the thermal energy exceeds interactions between atomic magnetic moments, the moments are usually uncorrelated, and classical paramagnetic behavior is observed. This thermal decoherence of quantum spin behaviors is a major hindrance to quantum information applications of spin systems. Remarkably, our neutron scattering experiments on Yb chains in an insulating perovskite crystal defy these conventional expectations. We find a sharply defined spectrum of spinons, fractional quantum excitations of spin-1/2 chains, to persist to temperatures much higher than the scale of the interactions between Yb magnetic moments. The observed sharpness of the spinon continuum’s dispersive upper boundary indicates a spinon mean free path exceeding ≈ 35 inter-atomic spacings at temperatures more than an order of magnitude above the interaction energy scale. We thus discover an important and highly unique quantum behavior, which expands the realm of quantumness to high temperatures where entropy-governed classical behaviors were previously believed to dominate. Our results have profound implications for spin systems in quantum information applications operating at finite temperatures and motivate new developments in quantum metrology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Molecular Origins of Temperature-Dependent X-ray Absorption in YAG:Dy

The absorption and emission of X-rays in dysprosium-doped yttrium aluminum garnet (YAG:Dy) has produced unexpected thermographic behavior, which is investigated using a combination of finite temperature ab initio molecular dynamic simulations, structural characterization, and electronic structure calculations of X-ray characteristics. Calculated average peak X-ray absorption spectra (XAS) from simulations between 300 and 600 K result in peak intensity loss due to thermalization effects, matching experimentally measured behavior of YAG:Dy. Here, investigation of atomic snapshots indicates structural factors that correlated with the X-ray behavior, with the first Y–O coordination sphere identified as the primary structural feature unique to high XAS intensity as calculated by radial and pair distribution functions.

Ab initio molecular dynamics↗
DOE OSTI2023

Ab Initio Modeling on The Thermodynamic and Temperature-Dependent Elastic Properties of Subsystems of The FCC FeNiCoCr Medium Entropy Alloys (MEAs)

The stability, phonon spectra, thermodynamic, and temperature-dependent elasticity of subsystems of the FCC FeNiCoCr MEAs are systematically studied by the ab initio approach. Especially, the quasi-harmonic approximation (QHA) and the innovative Zentropy theory were utilized to predict the thermodynamic properties and elastic properties of FeNi, NiCo, FeNiCo, and FeNiCoCr MEAs with the consideration of magnetic transition. With the ensemble of the partition function based on the multiplicity of each magnetic configuration, the current work successfully reproduced the Curie temperature and the Schottky anomaly of heat capacity of these four MEAs purely based on the ab initio input. Meanwhile, the elastic properties of these alloys at finite temperatures are also successfully predicted with the consideration of magnetic transition. The overall results agree well with the available experimental data and CALPHAD prediction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermal modifications of mesons and energy-energy correlators from real-time simulations of a 𝑈⁡(1) lattice gauge theory

We investigate thermal properties of a 𝑈⁡(1) lattice gauge theory in 1 + 1 dimensions through real-time simulations. We extract the spectral functions directly coupling to the pseudoscalar and scalar mesons, demonstrating the thermal modifications of these states with increasing temperatures. Introducing the notion of energy-flow operators, we quantify the temporal buildup of correlations in the energy flows across the lattice. We demonstrate that energy-energy correlators fail to factorize to products of energy flows, both in the vacuum and at nonzero temperature, indicating the presence of nontrivial correlations in the quantum states. Our results constitute a first real-time ab initio study of bound-state thermal broadening and finite temperature energy-flow correlations in a gauge theory, providing a benchmark for future studies of hadronic matter under extreme conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Modeling prebiotic chemistries with quantum accuracy at classical costs

Molecular Dynamics (MD) simulations using classical force-fields are commonly employed in numerous scientific investigations. However, many natural processes involve bond breaking and quantum forces. This complexity is compounded by the presence of multiple competing length and timescales. For example, accurately modeling the thermodynamics and dynamics of a chemical reaction requires accounting for the concerted movements of numerous solvent molecules and ions with their own fast or slow timescales. While widely used static Density Functional Theory (DFT) calculations at 0 temperature can be beneficial for such investigations, they do not account for dynamics, and lack precision in describing the molecular environments. They particularly fail at correct, rigorous treatments of finite-temperature fluctuations, and thus generalization to experimentally relevant conditions. In PNAS Benayad et al develop a scalable, generalizable approach for designing Neural Network Potentials (NNPs) that can handle chemical reactivity in solvated systems with quantum accuracy at classical costs. Specifically, they study phosphoester bond formation and rupture, which is fundamentally relevant to the Phosphorus-Oxygen bond formation central to life, and especially for the RNA world hypothesis. The framework developed here has the potential to generalize to different chemical reactions of energy and biological relevance.

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

Pairing Correlations across the Superfluid Phase Transition in the Unitary Fermi Gas

In the two-component Fermi gas with a contact interaction, a pseudogap regime can exist at temperatures between the superfluid critical temperature $T_c$ and a temperature $T^\ast > T_c$. This regime is characterized by pairing correlations without superfluidity. However, in the unitary limit of infinite scattering length, the existence of this regime is still debated. To help address this, we have applied finite-temperature auxiliary-field quantum Monte Carlo (AFMC) methods to study the thermodynamics of the superfluid phase transition and signatures of the pseudogap in the spin-balanced homogeneous unitary Fermi gas. We present results at finite filling factor $\textit{ν}$ ≃ 0.06 for the condensate fraction, an energy-staggering pairing gap, the spin susceptibility, and the heat capacity, and compare them to experimental data when available. In contrast to previous AFMC simulations, our model space consists of the complete first Brillouin zone of the lattice, and our calculations are performed in the canonical ensemble of fixed particle number. The canonical ensemble AFMC framework enables the calculation of a model-independent gap, providing direct information on pairing correlations without the need for numerical analytic continuation. We use finite-size scaling to estimate $T_c$ at the corresponding filling factor. In this work, we find that the energy-staggering pairing gap vanishes above $T_c$, showing no pseudogap effects, and that the spin susceptibility shows a substantially reduced signature of a spin gap compared to previously reported AFMC simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum and classical spin dynamics across temperature scales in the S = 1 / 2 Heisenberg antiferromagnet

Using the framework of semiclassical Landau-Lifshitz dynamics (LLD), we conduct a systematic investigation of the temperature-dependent spin dynamics in the S = 1 / 2 Heisenberg square-lattice antiferromagnet (SAFM). By performing inelastic neutron scattering measurements on Zn 2 VO ( PO 4 ) 2 (ZVPO) and corresponding finite-temperature spin dynamics simulations based on LLD, we present a comprehensive analysis that bridges quantum and classical spin dynamics over a broad temperature range. First, remarkable agreement between experimental data and LLD simulations is found in the paramagnetic phase of ZVPO, demonstrating the capability of LLD in accurately determining the spin Hamiltonian of S = 1 / 2 systems and capturing the quantum-to-classical crossover of their spin dynamics. Second, by analyzing the discrepancies between the experimental data and the LLD simulations at lower temperatures, we determine the experimental temperature dependence of the quantum effects in the excitation spectrum of the S = 1 / 2 SAFM: the quantum renormalization factor for the magnon energies and the quantum continuum above the one-magnon bands. Notably, the emergence of each quantum effect is found to correlate with the formation of three-dimensional long-range order. This work demonstrates the utility of LLD in gaining experimental insights into the temperature-induced modifications of quantum spin dynamics and their convergence towards classical expectations at higher temperatures. This motivates further applications to more challenging quantum antiferromagnets dominated by stronger quantum fluctuations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computed entropy spectra for grain boundary segregation in polycrystals

Abstract Grain boundary solute segregation influences most bulk material properties, and understanding solute thermodynamics at grain boundaries is critical for engineering them. However, the vast grain boundary space in polycrystals is challenging to evaluate due to its size, especially for the intrinsically hard-to-compute segregation excess entropy. Here data science methods are used to generate a database of site-wise grain boundary segregation entropy spectra for 155 dilute binary alloys within the harmonic approximation. The spectral framework allows scale bridging between the calculated atomistic site-wise energy-entropy spectra and macroscopic segregation entropy estimates. The results affirm that macroscopic averaging is not sufficient: a spectral treatment of grain boundary segregation is needed to accurately model bulk temperature dependence of grain boundary solute segregation. The calculated spectral entropy database and thermodynamic framework can be applied for both understanding segregation experiments and alloy design exercises, paving the way to a finite-temperature grain boundary genome.

Chemistry↗
DOE OSTI2023

Scaling similarities and quasinormal modes of D0 black hole solutions

We study the gravity solution dual to the D0 brane quantum mechanics, or BFSS matrix model, in the ’t Hooft limit. The classical physics described by this gravity solution is invariant under a scaling transformation, which changes the action with a specific critical exponent, sometimes called the hyperscaling violating exponent. We present an argument for this critical exponent from the matrix model side, which leads to an explanation for the peculiar temperature dependence of the entropy in this theory, S ∝ T 9/5 . We also present a similar argument for all other Dp-brane geometries. We then compute the black hole quasinormal modes. This involves perturbing the finite temperature geometry. These perturbations can be easily obtained by a mathematical trick where we view the solution as the dimensional reduction of an Ad S2+9/5 × S 8 geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Generation of thermofield double states and critical ground states with a quantum computer

Significance Our experiment prepares two types of nontrivial quantum states on a trapped ion quantum computer: the thermofield double state of the transverse-field Ising model at arbitrary temperature and the quantum critical state of the zero-temperature model. We use techniques motivated by the quantum approximate optimization algorithm, and we implement a hybrid quantum–classical optimization loop to prepare the quantum critical state. Our results pave the way for exploring strongly correlated models at finite temperature and teleportation protocols inspired by black hole physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A model of persistent breaking of continuous symmetry

We consider a UV-complete field-theoretic model in general dimensions, including d=2+1, which consists of two copies of the long-range vector models, with O(m) and O(N-m) global symmetry groups, perturbed by double-trace operators. Using conformal perturbation theory we find weakly-coupled IR fixed points for N\geq 6 N ≥ 6 that reveal a spontaneous breaking of global symmetry. Namely, at finite temperature the lower rank group is broken, with the pattern persisting at all temperatures due to scale-invariance. We provide evidence that the models in question are unitary and invariant under full conformal symmetry. Furthermore, we show that this model exhibits a continuous family of weakly interacting field theories at finite N.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Robust charge-density-wave correlations in the electron-doped single-band Hubbard model

There is growing evidence that the hole-doped single-band Hubbard and t–J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Understanding temperature-dependent SU(3) spin dynamics in the S = 1 antiferromagnet Ba 2 FeSi 2 O 7

Quantum magnets admit more than one classical limit and N-level systems with strong single-ion anisotropy are expected to be described by a classical approximation based on SU(N) coherent states. Here we test this hypothesis by modeling finite temperature inelastic neutron scattering (INS) data of the effective spin-one antiferromagnet Ba 2 FeSi 2 O 7 . The measured dynamic structure factor is calculated with a generalized Landau-Lifshitz dynamics for SU(3) spins. Unlike the traditional classical limit based on SU(2) coherent states, the results obtained with classical SU(3) spins are in good agreement with the measured temperature dependent spectrum. The SU(3) approach developed here provides a general framework to understand the broad class of materials comprising weakly coupled antiferromagnetic dimers, trimers, or tetramers, and magnets with strong single-ion anisotropy.

36 MATERIALS SCIENCE↗