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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Graph neural networks predict energetic and mechanical properties for models of solid solution metal alloy phases

Here, we developed a PyTorch-based architecture called HydraGNN that implements graph convolutional neural networks (GCNNs) to predict the formation energy and the bulk modulus for models of solid solution alloys for various atomic crystal structures and relaxed volumes. We trained the GCNN surrogate model on a dataset for nickel–niobium (NiNb) generated by the embedded atom model (EAM) empirical interatomic potential for demonstration purposes. The dataset was generated by calculating the formation energy and the bulk modulus as a prototypical elastic property for optimized geometries starting from initial body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal compact packed (HCP) crystal structures, with configurations spanning the possible compositional range for each of the three types of initial crystal structures. Numerical results show that the GCNN model effectively predicts both the formation energy and the bulk modulus as function of the optimized crystal structure, relaxed volume, and configurational entropy of the model structures for solid solution alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The reflected entanglement spectrum for free fermions

We consider the reflected entropy and the associated entanglement spectrum for free fermions reduced to two intervals in 1 + 1 dimensions. Working directly in the continuum theory the reflected entropy can be extracted from the spectrum of a singular integral equation whose kernel is determined by the known free fermion modular evolved correlation function. We find the spectrum numerically and analytically in certain limits. For intervals that almost touch the reflected entanglement spectrum approaches the spectrum of the thermal density matrix. This suggests that the reflected entanglement spectrum is well suited to the task of extracting physical data of the theory directly from the ground state wave function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Numerical schemes for a multi-species BGK model with velocity-dependent collision frequency

Here, we consider a kinetic description of multi-species gas mixture modeled with Bhatnagar-Gross-Krook (BGK) collision operators, in which the collision frequency varies not only in time and space but also with the microscopic velocity. In this model, the Maxwellians typically used in standard BGK operators are replaced by a generalization of such target functions, which are defined by a variational procedure. In this paper we present a numerical method for simulating this model, which uses an Implicit-Explicit (IMEX) scheme to minimize a certain potential function, mimicking the Lagrange functional that appears in the theoretical derivation. We show that theoretical properties such as conservation of mass, total momentum and total energy as well as positivity of the distribution functions are preserved by the numerical method, and illustrate its usefulness and effectiveness with numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Universal Bound to the Amplitude of the Vortex Nernst Signal in Superconductors

A liquid of superconducting vortices generates a transverse thermoelectric response. This Nernst signal has a tail deep in the normal state due to superconducting fluctuations. Here, we present a study of the Nernst effect in two-dimensional heterostructures of Nb-doped strontium titanate (STO) and in amorphous MoGe. Additionally, the Nernst signal generated by ephemeral Cooper pairs above the critical temperature has the magnitude expected by theory in STO. On the other hand, the peak amplitude of the vortex Nernst signal below Tc is comparable in both and in numerous other superconductors despite the large distribution of the critical temperature and the critical magnetic fields. In four superconductors belonging to different families, the maximum Nernst signal corresponds to an entropy per vortex per layer of ≈kBln 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Complementarity-based complementarity: The choice of mutually unbiased observables shapes quantum uncertainty relations

Quantum uncertainty relations impose fundamental limits on the joint knowledge that can be acquired from complementary observables: Perfect knowledge of a quantum state in one basis implies maximal indetermination in all other mutually unbiased bases (MUBs). Uncertainty relations derived from joint properties of the MUBs are generally assumed to be uniform, irrespective of the specific observables chosen within a set. In this work, we demonstrate instead that the uncertainty relations can depend on the choice of observables. Through both experimental observation and numerical methods, we show that selecting different sets of three MUBs in a five-dimensional quantum system results in distinct uncertainty bounds, i.e., in varying degrees of complementarity, in terms of both entropy and variance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Three-dimensional atomic structure and local chemical order of medium- and high-entropy nanoalloys

Medium- and high-entropy alloys (M/HEAs) mix several principal elements with near-equiatomic composition and represent a model-shift strategy for designing previously unknown materials in metallurgy, catalysis and other fields. One of the core hypotheses of M/HEAs is lattice distortion, which has been investigated by different numerical and experimental techniques. However, determining the three-dimensional (3D) lattice distortion in M/HEAs remains a challenge. Moreover, the presumed random elemental mixing in M/HEAs has been questioned by X-ray and neutron studies, atomistic simulations, energy dispersive spectroscopy and electron diffraction, which suggest the existence of local chemical order in M/HEAs. However, direct experimental observation of the 3D local chemical order has been difficult because energy dispersive spectroscopy integrates the composition of atomic columns along the zone axes and diffuse electron reflections may originate from planar defects instead of local chemical order. Here, in this work, we determine the 3D atomic positions of M/HEA nanoparticles using atomic electron tomography and quantitatively characterize the local lattice distortion, strain tensor, twin boundaries, dislocation cores and chemical short-range order (CSRO). We find that the high-entropy alloys have larger local lattice distortion and more heterogeneous strain than the medium-entropy alloys and that strain is correlated to CSRO. We also observe CSRO-mediated twinning in the medium-entropy alloys, that is, twinning occurs in energetically unfavoured CSRO regions but not in energetically favoured CSRO ones, which represents, to our knowledge, the first experimental observation of correlating local chemical order with structural defects in any material. We expect that this work will not only expand our fundamental understanding of this important class of materials but also provide the foundation for tailoring M/HEA properties through engineering lattice distortion and local chemical order.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Eigenstate Entanglement: Crossover from the Ground State to Volume Laws

For the typical quantum many-body systems that obey the eigenstate thermalization hypothesis (ETH), we argue that the entanglement entropy of (almost) all energy eigenstates is described by a single crossover function. The ETH implies that the crossover functions can be deduced from subsystem entropies of thermal ensembles and have universal properties. These functions capture the full crossover from the ground-state entanglement regime at low energies and small subsystem size (area or log-area law) to the extensive volume-law regime at high energies or large subsystem size. For critical one-dimensional systems, a universal scaling function follows from conformal field theory and can be adapted for nonlinear dispersions. We use it to also deduce the crossover scaling function for Fermi liquids in d > 1 dimensions. Here, the analytical results are complemented by numerics for large noninteracting systems of fermions in d ≤ 3 dimensions and have also been confirmed for bosonic systems and nonintegrable spin chains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A phase-field method for boiling heat transfer

Here we present a phase field method for heat transfer in two-phase flow with boiling. The vapor/liquid interface evolution is modeled by the Cahn-Hilliard equation. The phase change rate is determined by accounting for the heat conduction balance on either vapor or liquid side of the interfacial area, depending on which side the temperature is assumed to be maintained at the saturation temperature during boiling. The velocity correction scheme proposed by Dong & Shen [27] is extended to solve the Navier-Stokes equations for a non-solenoidal velocity field, and the entropy viscosity method is employed for stabilization. The phase change model is verified by two-dimensional simulations of a vapor bubble growing in super-heated liquid and in film boiling. In both cases, mesh independence of the results is systematically performed. Subsequently, the method is applied to predict the growth of three-dimensional vapor bubble in a rectangular microchannel with boiling flow, achieving good agreement with experimental measurements and available simulation results using the level-set method. The numerical experiments demonstrate that the required mesh resolution for the phase field method is comparable with that of volume of fluid (VoF) and level-set methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Revealing the corrosion mechanism of an Al 0.1 CoCrFeNi high entropy alloy in high temperature carbon dioxide environment

The corrosion behavior of an Al 0.1 CoCrFeNi HEA in high temperature CO 2 at 850 °C for different exposure periods was investigated using different characterization methods. Further, weight gain increased with extended exposure periods, yet it remained lower than most conventional alloys. A double-layer oxide film consisting of Cr 2 O 3 and Al 2 O 3 formed after 100 and 500 h of exposure, while a single layer of Cr 2 O 3 developed after 1000 h of exposure. CoCrFeNi particles with an FCC structure were embedded in the oxide films irrespective of the exposure periods. Moreover, a transition zone containing numerous striped-like Al 2 O 3 oxides along the grain boundaries was developed underneath the oxide films.

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

Thermodynamics of the dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 in applied magnetic fields

The recently discovered dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 is a promising three-dimensional quantum spin liquid candidate which shows no signs of ordering at low temperature. Here we investigate the thermodynamic response to magnetic fields applied along the global [110] direction using specific heat measurements and fits using numerical methods, and solve the corresponding magnetic structure using neutron diffraction. Specific heat data in moderate fields are reproduced well, however, at high fields the agreement is not satisfactory. We especially observe a two-step release of entropy, a finding that demands a review of both theory and experiment. We address it within the framework of three possible scenarios, including an analysis of the crystal field Hamiltonian not restricted to the two-dimensional single-ion doublet subspace. We conclusively rule out two of these scenarios and find qualitative agreement with a simple model of field misalignment with respect to the crystalline direction. As a result, we discuss the implications of our findings for [111] applied fields and for future experiments on Ce 2 Hf 2 O 7 and its sister compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Well-balanced treatment of gravity in astrophysical fluid dynamics simulations at low Mach numbers

We report accurate simulations of flows in stellar interiors are crucial to improving our understanding of stellar structure and evolution. Because the typically slow flows are merely tiny perturbations on top of a close balance between gravity and the pressure gradient, such simulations place heavy demands on numerical hydrodynamics schemes. We demonstrate how discretization errors on grids of reasonable size can lead to spurious flows orders of magnitude faster than the physical flow. Well-balanced numerical schemes can deal with this problem. Three such schemes were applied in the implicit, finite-volume SEVEN-LEAGUE HYDRO code in combination with a low-Mach-number numerical flux function. We compare how the schemes perform in four numerical experiments addressing some of the challenges imposed by typical problems in stellar hydrodynamics. We find that the α-β and deviation well-balancing methods can accurately maintain hydrostatic solutions provided that gravitational potential energy is included in the total energy balance. They accurately conserve minuscule entropy fluctuations advected in an isentropic stratification, which enables the methods to reproduce the expected scaling of convective flow speed with the heating rate. The deviation method also substantially increases accuracy of maintaining stationary orbital motions in a Keplerian disk on long timescales. The Cargo–LeRoux method fares substantially worse in our tests, although its simplicity may still offer some merits in certain situations. Overall, we find the well-balanced treatment of gravity in combination with low Mach number flux functions essential to reproducing correct physical solutions to challenging stellar slow-flow problems on affordable collocated grids.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Metastability of stratified magnetohydrostatic equilibria and their relaxation

Motivated by explosive releases of energy in fusion, space and astrophysical plasmas, we consider the nonlinear stability of stratified magnetohydrodynamic equilibria against two-dimensional interchanges of straight magnetic-flux tubes. We demonstrate that, even within this restricted class of dynamics, the linear stability of an equilibrium does not guarantee its nonlinear stability: equilibria can be metastable. We show that the minimum-energy state accessible to a metastable equilibrium under non-diffusive two-dimensional dynamics can be found by solving a combinatorial optimisation problem. These minimum-energy states are, to good approximation, the final states reached by our simulations of destabilised metastable equilibria for which turbulent mixing is suppressed by viscosity. To predict the result of fully turbulent relaxation, we construct a statistical mechanical theory based on the maximisation of Boltzmann's mixing entropy. This theory is analogous to the Lynden-Bell statistical mechanics of collisionless stellar systems and plasma, and to the Robert–Sommeria–Miller theory of two-dimensional vortex turbulence. Our theory reproduces well the results of our numerical simulations for sufficiently large perturbations to the metastable equilibrium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Performance of high-order Godunov-type methods in simulations of astrophysical low Mach number flows

High-order Godunov methods for gas dynamics have become a standard tool for simulating different classes of astrophysical flows. Their accuracy is mostly determined by the spatial interpolant used to reconstruct the pair of Riemann states at cell interfaces and by the Riemann solver that computes the interface fluxes. In most Godunov-type methods, these two steps can be treated independently, so that many different schemes can in principle be built from the same numerical framework. Because astrophysical simulations often test out the limits of what is feasible with the computational resources available, it is essential to find the scheme that produces the numerical solution with the desired accuracy at the lowest computational cost. However, establishing the best combination of numerical options in a Godunov-type method to be used for simulating a complex hydrodynamic problem is a nontrivial task. In fact, formally more accurate schemes do not always outperform simpler and more diffusive methods, especially if sharp gradients are present in the flow. For this work, we used our fully compressible Seven-League Hydro (SLH) code to test the accuracy of six reconstruction methods and three approximate Riemann solvers on two- and three-dimensional (2D and 3D) problems involving subsonic flows only. We considered Mach numbers in the range from 10 −3 to 10 −1 , which are characteristic of many stellar and geophysical flows. In particular, we considered a well-posed, 2D, Kelvin–Helmholtz instability problem and a 3D turbulent convection zone that excites internal gravity waves in an overlying stable layer. Although the different combinations of numerical methods converge to the same solution with increasing grid resolution for most of the quantities analyzed here, we find that (i) there is a spread of almost four orders of magnitude in computational cost per fixed accuracy between the methods tested in this study, with the most performant method being a combination of a low-dissipation Riemann solver and a sextic reconstruction scheme; (ii) the low-dissipation solver always outperforms conventional Riemann solvers on a fixed grid when the reconstruction scheme is kept the same; (iii) in simulations of turbulent flows, increasing the order of spatial reconstruction reduces the characteristic dissipation length scale achieved on a given grid even if the overall scheme is only second order accurate; (iv) reconstruction methods based on slope-limiting techniques tend to generate artificial, high-frequency acoustic waves during the evolution of the flow; and (v) unlimited reconstruction methods introduce oscillations in the thermal stratification near the convective boundary, where the entropy gradient is steep.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Era of entropy: Synthesis, structure, properties, and applications of high-entropy materials

The field of high-entropy materials (HEMs) has emerged as a dynamic area of scientific exploration, driven by the exceptional properties arising from their compositional complexity. Encompassing both high-entropy alloys (HEAs) and high-entropy ceramics (HECs), these materials have garnered significant attention across diverse research domains. From investigations into phase evolution and mechanical characteristics to studies of ionic, electronic, and magnetic behaviors, HEMs demonstrate remarkable potential for a wide array of applications. These range from catalysis and tribology to energy storage and superconductivity. Fundamental research has shed light on crucial phenomena such as configurational entropy, lattice distortion, and sluggish diffusion. These discoveries are paving the way for materials design strategies that enable new functional tunability and resistance to application-specific harsh environments. This burgeoning field promises to revolutionize material design and performance across numerous technological sectors. Here, this special collection between Applied Physics Letters and the Journal of Applied Physics provides a timely overview of the latest research in this area. It highlights the growing interest in understanding the impact of high compositional complexity on conventional structure–process–property–performance relationships in HEMs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Train Like a (Var)Pro: Efficient Training of Neural Networks with Variable Projection

Deep neural networks (DNNs) have achieved state-of-the-art performance across a variety of traditional machine learning tasks, e.g., speech recognition, image classification, and segmentation. The ability of DNNs to efficiently approximate high-dimensional functions has also motivated their use in scientific applications, e.g., to solve partial differential equations and to generate surrogate models. In this paper, we consider the supervised training of DNNs, which arises in many of the above applications. We focus on the central problem of optimizing the weights of the given DNN such that it accurately approximates the relation between observed input and target data. Devising effective solvers for this optimization problem is notoriously challenging due to the large number of weights, nonconvexity, data sparsity, and nontrivial choice of hyperparameters. To solve the optimization problem more efficiently, we propose the use of variable projection (VarPro), a method originally designed for separable nonlinear least-squares problems. Our main contribution is the Gauss--Newton VarPro method (GNvpro) that extends the reach of the VarPro idea to nonquadratic objective functions, most notably cross-entropy loss functions arising in classification. These extensions make GNvpro applicable to all training problems that involve a DNN whose last layer is an affine mapping, which is common in many state-of-the-art architectures. In our four numerical experiments from surrogate modeling, segmentation, and classification, GNvpro solves the optimization problem more efficiently than commonly used stochastic gradient descent (SGD) schemes. Finally, GNvpro finds solutions that generalize well, and in all but one example better than well-tuned SGD methods, to unseen data points.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Deep potential development of transition-metal-rich carbides

In this study, we developed DeepPot-SE type potentials according to the High-Entropy Strategy for Cr 23 C 6 , Fe 23 C 6 , W 23 C 6 , and Mo 23 C 6 systems. Predictive molecular dynamics are then conducted according to various elastic and mechanical properties. Training dataset accuracy is confirmed both numerically and visually. Elastic constants, Poisson Ratio, and bulk modulus are determined and compared to the literature with percent errors ranging between 0.45 and 13.33%. Ground-state lattice constants yield 0.111–1.375% percent error. Linear lattice constant thermal expansion trends are found from 300 to 1500 K as expected. Melting behaviors with clear melting points are observed for each binary. Here, the Birch–Murnaghan Equation of State is suitably fit, providing additional verification of the bulk modulus calculations. Polycrystalline thermal stability is also verified for each binary potential.

36 MATERIALS SCIENCE↗
DOE OSTI2025

BPS chaos

Black holes are chaotic quantum systems that are expected to exhibit random matrix statistics in their finite energy spectrum. Lin, Maldacena, Rozenberg and Shan (LMRS) have proposed a related characterization of chaos for the ground states of BPS black holes with finite area horizons. On a separate front, the “fuzzball program” has uncovered large families of horizon-free geometries that account for the entropy of holographic BPS systems, but only in situations with sufficient supersymmetry to exclude finite area horizons. The highly structured, non-random nature of these solutions seems in tension with strong chaos. We verify this intuition by performing analytic and numerical calculations of the LMRS diagnostic in the corresponding boundary quantum system. In particular we examine the 1/2 and 1/4-BPS sectors of \mathcal{N}=4 𝒩 = 4 SYM, and the two charge sector of the D1-D5 CFT. We find evidence that these systems are only weakly chaotic, with a Thouless time determining the onset of chaos that grows as a power of N N . In contrast, finite horizon area BPS black holes should be strongly chaotic, with a Thouless time of order one. In this case, finite energy chaotic states become BPS as N N is decreased through the recently discovered “fortuity” mechanism. Hence they can plausibly retain their strongly chaotic character.

Chen, Yiming (ORCID:0000000218613230)↗
DOE OSTI2024

Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization

High entropy alloys (HEAs) are a highly promising class of materials for electrocatalysis as their unique active site distributions break the scaling relations that limit the activity of conventional transition metal catalysts. Existing Bayesian optimization (BO)-based virtual screening approaches focus on catalytic activity as the sole objective and correspondingly tend to identify promising materials that are unlikely to be entropically stabilized. Here, we overcome this limitation with a multiobjective BO framework for HEAs that simultaneously targets activity, cost-effectiveness, and entropic stabilization. With diversity-guided batch selection further boosting its data efficiency, the framework readily identifies numerous promising candidates for the oxygen reduction reaction that strike the balance between all three objectives in hitherto unchartered HEA design spaces comprising up to 10 elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗