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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 937 records · Page 52
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DOE OSTI2022

Rotating quantum turbulence in the unitary Fermi gas

Quantized vortices carry the angular momentum in rotating superfluids, and are key to the phenomenon of quantum turbulence. Advances in ultracold-atom technology enable quantum turbulence to be studied in regimes with both experimental and theoretical control, unlike the original contexts of superfluid helium experiments. While much work has been performed with bosonic systems, detailed studies of fermionic quantum turbulence are nascent, despite wide applicability to other contexts such as rotating neutron stars. In this paper, we present a large-scale study of quantum turbulence in rotating fermionic superfluids using an accurate time-dependent density functional theory called the superfluid local density approximation. We identify two different modes of turbulent decay in the dynamical equilibration of a rotating fermionic superfluid, and contrast these results with a computationally simpler description provided by the Gross-Pitaevskii equation, which we find can qualitatively reproduce these decay mechanisms if dissipation is explicitly included. These results demonstrate that dissipation mechanisms intrinsic to fermionic superfluids play a key role in differentiating fermionic from bosonic turbulence, which manifests by enhanced damping of Kelvin waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

$\mathrm{Perturbo}$: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

We report Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron–phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron–phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin–orbit coupling, and polar electron–phonon interactions for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron–phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Phasing of seven-channel fibre laser radiation with dynamic turbulent phase distortions using a stochastic parallel gradient algorithm at a bandwidth of 450 kHz

We have demonstrated an experimental setup for the coherent phasing of a seven-channel fibre laser system ( λ = 1064 nm) in a scheme comprising a master oscillator and a set of parallel amplifiers with lithium niobate-based fibre-optic phase modulators. Using a stochastic parallel gradient algorithm, an instrumental phase modulator control unit ensures a bandwidth of the system up to 450 kHz. The effectiveness of phasing of light transmitted through a turbulent medium with a characteristic time scale τ{sub turb} has been studied experimentally as a function of phasing time τ{sub ph}. The results demonstrate that the average Strehl ratio begins to rise at τ{sub turb}/τ{sub ph} ⩾ 2 and that the effectiveness of compensation for dynamic phase distortions in the beam propagation path rises sharply at τ{sub turb}/τ{sub ph} ≈ 20. For τ{sub turb}/τ{sub ph} ⩾ 30 – 40, the average Strehl ratio remains constant at the level reached. (control of laser radiation parameters)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Distinct Surface and Bulk Thermal Behaviors of LiNi 0.6 Mn 0.2 Co 0.2 O 2 Cathode Materials as a Function of State of Charge

Understanding how structural and chemical transformations take place in particles under thermal conditions can inform designing thermally robust electrode materials. Such a study necessitates the use of diagnostic techniques that are capable of probing the transformations at multiple length scales and at different states of charge (SOC). In this study, the thermal behavior ofLiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC-622) was examined as a function of SOC, using an array of bulk and surface-sensitive techniques. In general, thermal stability decreases as lithium content is lowered and conversion in the bulk to progressively reduced metal oxides (spinels, rock salt) occurs as the temperature is raised. Hard X-ray absorption spectroscopy (XAS) and X-ray Raman spectroscopy (XRS) experiments, which probe the bulk, reveal that Ni and Co are eventually reduced when partially delithiated samples (regardless of the SOC) are heated, although Mn is not. Surface-sensitive synchrotron techniques, such as soft XAS and transmission X-ray microscopy (TXM), however, reveal that for 50% delithiated samples, apparent oxidation of nickel occurs at particle surfaces under some circumstances. This is partially compensated by reduction of cobalt but may also be a consequence of redistribution of lithium ions upon heating. TXM results indicate the movement of reduced nickel ions into particle interiors or oxidized nickel ions to the surface or both. These experiments illustrate the complexity of the thermal behavior of NMC cathode materials. The study also informs the importance of investigating the surface and bulk difference as a function of SOC when studying the thermal behaviors of battery materials.

25 ENERGY STORAGE↗
DOE OSTI2024

Correlation function distributions for O ( N ) lattice field theories in the disordered phase

Numerical computations in strongly interacting quantum field theories are often performed using Monte Carlo sampling methods. A key task in these calculations is to estimate the value of a given physical quantity from the distribution of stochastic samples that are generated using the Monte Carlo method. Typically, the sample mean and sample variance are used to define the expectation values and uncertainties of computed quantities. However, the Monte Carlo sample distribution contains more information than these basic properties, and it is useful to investigate it more generally. In this work, the exact form of the probability distributions of two-point correlation functions at zero momentum in O ( N ) lattice field theories in the disordered phase and in infinite volume are determined. These distributions allow for a robust investigation of the efficacy of the Monte Carlo sampling procedure and are shown also to allow for improved estimators of the target physical quantity to be constructed. The theoretical expectations are shown to agree with numerical calculations in the O ( 2 ) model. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2023

Probabilistic partition of unity networks for high–dimensional regression problems

We explore the probabilistic partition of unity network (PPOU-Net) model in the context of high-dimensional regression problems and propose a general framework focusing on adaptive dimensionality reduction. With the proposed framework, the target function is approximated by a mixture of experts model on a low-dimensional manifold, where each cluster is associated with a fixed-degree polynomial. We present a training strategy that leverages the expectation maximization (EM) algorithm. During the training, we alternate between (i) applying gradient descent to update the DNN coefficients; and (ii) using closed-form formulae derived from the EM algorithm to update the mixture of experts model parameters. Under the probabilistic formulation, step (ii) admits the form of embarrassingly paralleliazable weighted least-squares solves. The PPOU-Nets consistently outperform the baseline fully-connected neural networks of comparable sizes in numerical experiments of various data dimensions. Here, we also explore the proposed model in applications of quantum computing, where the PPOU-Nets act as surrogate models for cost landscapes associated with variational quantum circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Explicit dispersion relations for warm fluid waves in a uniform plasma (invited)

Classical dispersion relations for waves in a fluid plasma are expressed as implicit functions of wave frequency and wave- number. The implicit dispersion relation must in general be solved numerically. This work introduces an astute method for obtaining an explicit dispersion relation for waves in a fluid plasma. The explicit expression has an advantage of providing eigenmodes without numerical computations and giving a dispersion relation more detailed than the implicit expression. As in the case of cold waves, the wavenumber for an arbitrary frequency can be directly obtained from the explicit formula. The explicit formula also enables an accurate evaluation of finite-temperature effects on a dispersion relation even near the cyclotron resonance, where a numerical analysis of the implicit relation is impractical. As a result, the analytic formula can be used to investigate temperature effects on electromagnetic waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A mass-transfer particle-tracking method for simulating transport with discontinuous diffusion coefficients

The problem of a spatially discontinuous diffusion coefficient (D(x)) is one that may be encountered in hydrogeologic systems due to natural geological features or as a consequence of numerical discretization of flow properties. To date, mass-transfer particle-tracking (MTPT) methods, a family of Lagrangian methods in which diffusion is jointly simulated by random walk and diffusive mass transfers, have been unable to solve this problem. This manuscript presents a new mass-transfer (MT) algorithm that enables MTPT methods to accurately solve the problem of discontinuous D(x). To achieve this, we derive a semi-analytical solution to the discontinuous D(x) problem by employing a predictor-corrector approach, and we use this semi-analytical solution as the weighting function in a reformulated MT algorithm. Furthermore, this semi-analytical solution is generalized for cases with multiple 1D interfaces as well as for 2D cases, including a 2 × 2 tiling of 4 subdomains that corresponds to a numerically-generated diffusion field. The solutions generated by this new mass-transfer algorithm closely agree with an analytical 1D solution or, in more complicated cases, trusted numerical results, demonstrating the success of our proposed approach.

42 ENGINEERING↗
DOE OSTI2023

Decoupling the effects of texture and composition on magnetic properties of Fe-Si sheet processed by shear deformation

Soft magnetic Fe-Si alloys (electrical steels) possess exceptional functional properties such as high permeability, low coercivity, and low core loss, which generally improve with increasing Si content in the alloy. However, Fe-Si alloys containing > 3.5 wt% Si are also characterized by prohibitively low workability and poor ductility that have prevented their efficient commercial production in sheet form by rolling. This has limited their use for improving efficiency of motors and transformers. In this study, hybrid cutting-extrusion (HCE) is used as a single-step thermomechanical processing method to produce continuous Fe-Si alloy sheet with high Si compositions of 4 wt% to 6.5 wt%. HCE sheet is shown to have a homogeneous annealed grain structure and simple-shear crystallographic textures. By controlling the HCE deformation path, varied crystallographic shear textures are created in the sheet. Quasi-static magnetic properties of the HCE sheet are evaluated to decouple the effects of sheet texture and Si composition on resultant permeability and coercivity properties. The results suggest that HCE, with suitable process scaling, is a viable route for production of high-Si content electrical steel sheet for next-generation motors and transformers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes

Metal–halide complexes serve as key emissive centres in halide perovskites; however, precise control over their spatial organization through bottom-up assembly is challenging. Here we show that a crown-ether-assisted supramolecular assembly strategy can alternatingly connect metal–halide complexes and (crown ether@A) 2+ (where ‘A’ is an alkaline earth metal cation) complexes into a one-dimensional molecular wire, which can then be packed into a hexagonal crystal structure. This process resulted in the creation of an (18C6@Ba)MnBr 4 single crystal with green emission, achieving over 80% photoluminescence quantum yield and a narrow full width at half maximum. In addition, the non-centrosymmetric crystal structure gave rise to strong nonlinear optical responses, including second-harmonic generation. This versatile supramolecular assembly approach could be generalized to create various [M(I)X 2 ] − , [M(I)X 3 ] 2− , [M(II)X 4 ] 2− and [M(III)X 5 ] 2− molecular wires, broadening the potential for diverse emission colours and distinct optical properties. This strategy provides a general design principle for constructing supramolecular metal–halide building blocks with diverse optical functionalities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond

In this article, we examine how the structure of system–bath interactions can determine commonly encountered temporal decoherence patterns, such as Gaussian and exponential decay, in molecular and other qubits coupled to a thermal bosonic bath. The analysis, based on a pure dephasing picture that admits analytical treatment, shows that decoherence, in general, is neither purely Gaussian nor exponential but rather the exponential of oscillatory functions, with periods determined by the bath’s frequencies. For initially unentangled qubit-bath states, Gaussian decay is always present at early times. It becomes increasingly dominant with increasing temperature, qubit–bath interaction strength, and bath correlation time. Initial system–bath entanglement that arises due to displacement in the position of the bath states preserves the Gaussian decay. By contrast, strict exponential decay arises only in very specific models that we isolate. However, it becomes dominant for times longer than the bath correlation time or for early times when there is initial entanglement due to momentum displacement of the bath states. For molecular electronic decoherence, the long-time exponential regime plays a limited role as it emerges after most coherence is lost. Thus, the Gaussian decay provides a more suitable (albeit imperfect) model of such decoherence. Furthermore, we discuss the connection between electronic decoherence dynamics and electronic spectroscopic line shape theory, where Gaussian spectral peaks correspond to Gaussian coherence decay and Lorentzian peaks correspond to exponential coherence decay. We find that Gaussian spectral peaks, usually associated with inhomogeneous broadening, can emerge from the entangling unitary system–bath dynamics even when there is no inhomogeneity in the initial conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Faradaic efficiency in protonic-ceramic electrolysis cells

Abstract Proton-conducting ceramics (e.g. doped barium zirconates or cerates) are typically mixed ionic-electronic conductors (MIECs). The electronic conduction, typically in the form of positively charged small polarons or electron holes, leads to ‘electronic leakage.’ In an ideal steam-electrolysis cell, one gas-phase H 2 molecule is produced from every two electrons delivered from an external power source. In other words, such ideal behavior achieves 100% faradaic efficiency. However, the electronic flux associated with MIEC membranes contributes to reduced faradaic efficiency. The present paper develops a model that predicts the behavior of faradaic efficiency as a function of electrolysis-cell operating conditions. Although the model framework is more general, the paper focuses on the behavior of a cell based upon a BaCe 0.7 Zr 0.1 Y 0.1 Yb 0.1 O 3 − δ (BCZYYb) membrane. The study predicts the effects of operating conditions, including temperature, pressure, and gas compositions.

Zhu, Huayang↗
DOE OSTI2024

Deep probabilistic direction prediction in 3D with applications to directional dark matter detectors

Abstract We present the first method to probabilistically predict 3D direction in a deep neural network model. The probabilistic predictions are modeled as a heteroscedastic von Mises-Fisher distribution on the sphere S 2 , giving a simple way to quantify aleatoric uncertainty. This approach generalizes the cosine distance loss which is a special case of our loss function when the uncertainty is assumed to be uniform across samples. We develop approximations required to make the likelihood function and gradient calculations stable. The method is applied to the task of predicting the 3D directions of electrons, the most complex signal in a class of experimental particle physics detectors designed to demonstrate the particle nature of dark matter and study solar neutrinos. Using simulated Monte Carlo data, the initial direction of recoiling electrons is inferred from their tortuous trajectories, as captured by the 3D detectors. For 40 keV electrons in a 70% He 30% CO 2 gas mixture at STP, the new approach achieves a mean cosine distance of 0.104 (26 ∘ ) compared to 0.556 (64 ∘ ) achieved by a non-machine learning algorithm. We show that the model is well-calibrated and accuracy can be increased further by removing samples with high predicted uncertainty. This advancement in probabilistic 3D directional learning could increase the sensitivity of directional dark matter detectors.

Computer Science↗
DOE OSTI2023

Local and large-scale effects on the astrophysics of void galaxies

ABSTRACT Galaxies in cosmic voids have been reported with properties related to a delayed evolution compared to the rest of the Universe. These characteristics reflect the interaction of galaxies with the environment. However, it is not clear the degree of influence of the large-scale structure on the properties of void galaxies or if these are only influenced by the low local density around them typical of these regions. In this article, we identified cosmic voids in the SDSS-DR16 and studied the g–r colour, star formation rate, and concentration of galaxies. We identified galaxy groups to characterize the local environment and studied the properties of galaxies as a function of total and stellar masses, separately analysing those in voids and the general sample. Our results show that galaxies that inhabit haloes of a given mass (below ${\sim}10^{13.5}{\rm M}_{\odot }$), are bluer, have a higher star formation rate and are less concentrated when the host halo is inside voids compared to other regions. For larger halo masses, the trend disappears. We also analyse whether the properties of galaxies are sensitive to the type of voids that inhabit. This is done by separating voids embedded in overdense regions (S-type) from those that asymptotically converge to the average density of the Universe (R-type). We found that galaxies in R-type voids are bluer, with higher SFR and less concentration than in S-type voids. Our results indicate some degree of correlation of galaxy properties with the large-scale environment provided by voids, suggesting possible second-order mechanisms in galaxy evolution.

Astronomy & Astrophysics↗
DOE OSTI2022

Equation of state and strength of diamond in high-pressure ramp loading

Diamond is used extensively as a component in high-energy-density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first-principles theoretical models of equilibrium multiphase EOS, no solid-solid phase changes have been detected, and no general-purpose EOS models match the measured ambient isotherm. We have performed density functional theory (DFT) calculations of the diamond phase to ~10 TPa, well beyond its predicted range of thermodynamic stability, and used these results as the basis of a Mie-Grüneisen EOS. We also performed DFT calculations of the elastic moduli, and calibrated an algebraic elasticity model for use in simulations. We then estimated the flow stress of diamond by comparison with the stress-density relation measured experimentally in ramp-loading experiments. Furthermore, the resulting constitutive model allows us to place a constraint on the Taylor-Quinney factor (the fraction of plastic work converted to heat) from the observation that diamond does not melt on ramp compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Simultaneous fermion and exciton condensations from a model Hamiltonian

Fermion-exciton condensation in which both fermion-pair (i.e., superconductivity) and exciton condensations occur simultaneously in a single coherent quantum state has recently been conjectured to exist. Here, we capture the fermion-exciton condensation through a model Hamiltonian that can recreate the physics of this new class of highly correlated condensation phenomena. We demonstrate that the Hamiltonian generates the large-eigenvalue signatures of fermion-pair and exciton condensations for a series of states with increasing particle numbers. The results confirm that the dual-condensate wave function arises from the entanglement of fermion-pair and exciton wave functions, which we previously predicted in the thermodynamic limit. Furthermore, this model Hamiltonian—generalizing well-known model Hamiltonians for either superconductivity or exciton condensation—can explore a wide variety of condensation behavior. It provides significant insights into the required forces for generating a fermion-exciton condensate, which will likely be invaluable for realizing such condensations in realistic materials with applications from superconductors to excitonic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗