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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

A Galerkin method with two-dimensional Haar basis functions for the computation of the Karhunen–Loève expansion

We study the numerical approximation of a homogeneous Fredholm integral equation of second kind associated with the Karhunen–Loève expansion of Gaussian random fields. We develop, validate, and discuss an algorithm based on the Galerkin method with two-dimensional Haar wavelets as basis functions. The shape functions are constructed from the orthogonal decomposition of tensor-product spaces of one-dimensional Haar functions, and a recursive algorithm is employed to compute the matrix of the discrete eigenvalue system without the explicit calculation of integrals, allowing the implementation of a fast and efficient algorithm that provides considerable reduction in CPU time, when compared with classical Galerkin methods. Numerical experiments confirm the convergence rate of the method and assess the approximation error and the sparsity of the eigenvalue system when the wavelet expansion is truncated. We illustrate the numerical solution of a diffusion problem with random input data with the present method. In this problem, accuracy was retained after dropping the coefficients below a threshold value that was numerically determined. A similar method with scaling functions rather than wavelet functions does not need a discrete wavelet transform and leads to eigenvalue systems with better conditioning but lower sparsity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing Kohn–Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we develop a modular math-kernel based implementation for NVIDIA architectures wherein the computationally expensive operations are carried out on the GPUs, with the remainder of the workload retained on the central processing units (CPUs). Here, using representative bulk and slab examples, we show that relative to CPU-only execution, GPUs enable speedups of up to 6× and 60× in node and core hours, respectively, bringing time to solution down to less than 30 s for a metallic system with over 14 000 electrons and enabling significant reductions in computational resources required for a given wall time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Half-metallic Ferromagnetism in Novel Rh{sub 2}-based Full-Heusler Alloys Rh{sub 2}FeZ (Z = Ga and In)

In this approach, we have employed the ab initio method of full-potential linearized plane waves plus local orbital based on the framework of density functional theory, within the spin generalized gradient approximation plus U (GGA+U), where U is the Hubbard correlation term for exchange-correlation potential. This method is used to predict the equilibrium structural parameters, the electronic structure, and the magnetic properties of Rh{sub 2}FeGa and Rh{sub 2}FeIn full-Heusler alloys. The structural properties result show that both Rh{sub 2}FeGa and Rh{sub 2}FeIn compounds are stable in ferromagnetic states. The spin-polarized electronic structure demonstrate that both full-Heusler compounds are half-metals with half-metallic band gap (E{sub HM}) of 0.326 eV for Rh{sub 2}FeGa alloy and 0.245 eV for Rh{sub 2}FeIn alloy, where the apparition of an indirect gap from Γ to X in minority spin is shown by these Heusler alloys. Furthermore, calculations of total magnetic moment give the value of 5 µ{sub B}, which agrees with Slater-Pauling rule; also, the atomic magnetic moment of both Rh and Fe transition metals have the same sign which depicts the ferromagnetic behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ferromagnetism in (X, Y)-Codoped 4H-GaN Polytype X = Na and Mg, Y = Na and Mg: Ab Initio Study

In this work, the magnetic behavior of 4H-GaN polytype codoped with (X = Na and Mg, Y = Na and Mg) is studied by means of first-principle calculations based on spin-density functional theory within the generalized-gradient approximation. It is found that the most stable configuration reveals the smallest cohesion energy and the X–Y bond length is minimal. (X, Y )-codoped 4H-GaN reveals magnetism behavior, and the total magnetic moment comes mainly from the N host atoms. Interestingly, (Na, Na)-codoped 4H-GaN is found to be half-metallic ferromagnetic with a magnetic moment of 4 μ{sub B}. Results show also that (Mg, Na)- and (Na, Mg)-codoped 4H-GaN are found to be nearly half-metallic ferromagnetic with a magnetic moment of 2.96 and 2.97 μ{sub B}, respectively. Whereas (Mg, Mg)-codoped 4H-GaN have a metallic ferromagnetic behavior with a magnetic moment of 1.87 μ{sub B}. The partial density of states denotes that magnetism is achieved through a p-p-like coupling between the impurity X-2p states of X atom, Y-2p states of Y atom, and N-2p states of N host atoms. These theoretical results make Na–Na-codoped 4H-GaN very promising materials for spintronic technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Spin waves in doped graphene: A time-dependent spin density functional approach to collective excitations in paramagnetic two-dimensional Dirac fermion gases

In spin-polarized itinerant electron systems, collective spin-wave modes arise from dynamical exchange and correlation (xc) effects. We consider here spin waves in doped paramagnetic graphene with adjustable Zeeman-type band splitting. The spin waves are described using time-dependent spin density functional response theory, treating dynamical xc effects within the Slater and Singwi-Tosi-Land-Sjölander approximations. We obtain spin-wave dispersions and spin stiffnesses as a function of doping and spin polarization, and we discuss the prospects for their experimental observation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Single-ion properties of the transverse-field Ising model material CoNb 2 O 6

We report CoNb 2 O 6 is one of the few materials that is known to approximate the one-dimensional transverse-field Ising model (1D-TFIM) near its quantum critical point. It has been inferred that Co 2+ acts as a pseudospin 1/2 with anisotropic exchange interactions that are largely Ising-like, enabling the realization of the TFIM. However, the behavior of CoNb 2 O 6 is known to diverge from the ideal TFIM under transverse magnetic fields that are far from the quantum critical point, requiring the consideration of additional anisotropic, bond-dependent (Kitaev-like) terms in the microscopic pseudospin-1/2 Hamiltonian. These terms are expected to be controlled in part by single-ion physics, namely the wave function for the pseudospin-1/2 angular momentum doublet. Here, we present the results of both inelastic neutron scattering measurements and electron paramagnetic resonance spectroscopy on CoNb 2 O 6 , which elucidate the single-ion physics of Co 2+ in CoNb 2 O 6 for the first time. We find that the system is well-described by an intermediate spin-orbit coupled Hamiltonian, and the ground state is a well-isolated Kramers doublet with an anisotropic g tensor. We provide the approximate wave functions for this doublet, which we expect will be useful in theoretical investigations of the anisotropic exchange interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Probability of Loss of Assured Safety in Systems with Multiple Time-Dependent Failure Modes: Incorporation of Delayed Link Failure in the Presence of Aleatory Uncertainty

Probability of loss of assured safety (PLOAS) is modeled for weak link (WL)/strong link (SL) systems in which one or more WLs or SLs could potentially degrade into a precursor condition to link failure that will be followed by an actual link failure after some amount of elapsed time. The descriptor loss of assured safety (LOAS) is used because failure of the WL system places the entire system in an inoperable configuration while failure of the SL system before failure of the WL system, although undesirable, does not necessarily result in an unintended operation of the entire system. Thus, safety is “assured” by failure of the WL system before failure of the SL system. Here, the following topics are considered: (i) Definition of precursor occurrence time cumulative distribution functions (CDFs) for individual WLs and SLs, (ii) Formal representation, approximation and illustration of PLOAS with (a) constant delay times, (b) aleatory uncertainty in delay times, and (c) delay times defined by functions of link properties at occurrence times for link failure precursors, and (iii) Procedures for the verification of PLOAS calculations for the three indicated definitions of delayed link failure.

58 GEOSCIENCES↗
DOE OSTI2025

A method for bounding high-order finite element functions: Applications to mesh validity and bounds-preserving limiters

We introduce a novel method for bounding high-order multi-dimensional polynomials in finite element approximations. The method involves precomputing optimal piecewise-linear bounding boxes for polynomial basis functions, which can then be used to locally bound any combination of these basis functions. This approach can be applied to any element/basis type at any approximation order, can provide local (i.e., subcell) extremum bounds to a desired level of accuracy, and can be evaluated efficiently on-the-fly in simulations. Furthermore, we show that this approach generally yields more accurate bounds in comparison to traditional methods based on convex hull properties (e.g., Bernstein polynomials). Furthermore, the efficacy of this technique is shown in applications such as mesh validity checks and optimization for high-order curved meshes, where positivity of the element Jacobian determinant can be ensured throughout the entire element, and continuously bounds-preserving limiters for hyperbolic systems, which can enforce maximum principle bounds across the entire solution polynomial.

Bounding box↗
DOE OSTI2020

Statistical characteristics of laser interference and its effect on IR optoelectronic observation systems

We consider statistical characteristics of laser interference recorded in the focal region of an IR optoelectronic observation system under field and out-of-field illumination by laser radiation. The applicability of the analytical description of experimental histograms of the laser interference signal distribution at the photodetector array output using the probability density approximations in the form of gamma distribution and the Gaussian function is substantiated. It is shown that the specific form of these functions is determined both by the mean value (mathematical expectation) of the interference signal and by the characteristic parameter M, which depends on the statistical properties of the laser interference. (laser applications and other issues in quantum electronics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Freely jointed chain models with extensible links

We report analytical relations for the mechanical response of single polymer chains are valuable for modeling purposes, on both the molecular and the continuum scale. These relations can be obtained using statistical thermodynamics and an idealized single-chain model, such as the freely jointed chain model. To include bond stretching, the rigid links in the freely jointed chain model can be made extensible, but this almost always renders the model analytically intractable. Here, an asymptotically correct statistical thermodynamic theory is used to develop analytic approximations for the single-chain mechanical response of this model. The accuracy of these approximations is demonstrated using several link potential energy functions. This approach can be applied to other single-chain models, and to molecular stretching in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Eigenvalue Problems for Exponential-Type Kernels

Here, We study approximations of eigenvalue problems for integral operators associated with kernel functions of exponential type. We show convergence rate | λ k - λ k , h | ≤ C k h 2 in the case of lowest order approximation for both Galerkin and Nystrom methods, where h is the mesh size, λ k and λ k , h are the exact and approximate k th largest eigenvalues, respectively. We prove that the two methods are numerically equivalent in the sense that | λ k , h ( G ) - λ k , h ( N ) | ≤ C h 2 , where λ k , h ( G ) and λ k , h ( N ) denote the k th largest eigenvalues computed by Galerkin and Nystrom methods, respectively, and C is a eigenvalue independent constant. The theoretical results are accompanied by a series of numerical experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Highly accurate and constrained density functional obtained with differentiable programming

Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain a highly accurate neural network–based exchange and correlation (XC) functional of the electronic density. The functional is optimized using information on both energy and density while exact constraints are enforced through an appropriate neural network architecture. Here we evaluate our model against different families of XC approximations and show that at the meta-GGA level our functional exhibits unprecedented accuracy for both energy and density predictions. For nonempirical functionals, there is a strong linear correlation between energy and density errors. We use this correlation to define an XC functional quality metric that includes both energy and density errors, leading to an improved way to rank different approximations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optimization performance, fidelity, and cost: SIAM VQE

This dataset contains files storing results from classically-simulated quantum subroutines within a dynamical mean-field theory workflow, and jupyter notebooks processing the data in these files to generate plots. The files store: (1) Results from variational quantum eigensolver (VQE) simulations searching for optimal parameters allowing parametrized quantum circuits to prepare approximations to ground states of different Anderson impurity models (AIMs) (2) Results from simulations of a quantum Lanczos algorithm (QLA) estimating the Lanczos coefficients defining the continued-fraction representation of an (AIM) Green’s function Description: Any file named vqe_gs_results* stores approximations to the ground state and energy of a given AIM estimated using three different methods: (1) Numerical diagonalization (2) Ideal VQE simulation (3) VQE simulation with sampling noise For each VQE simulations metadata about the optimization (optimization results plus number of quantum circuits that would have been executed on real hardware) is also stored. Any file named qla_dos_results* estimations for the Lanczos coefficients defining the Green’s function of an AIM. The stored estimations are achieved using different methods: (1) Numerical Lanczos algorithm from initial states obtained from numerical diagonalization (2) Simulated quantum Lanczos algorithm from initial states prepared from parametrized quantum circuits yielded by corresponding ideal and noisy VQE subroutines. The dataset is used and described in M. Karabin et al., "Quantum solver for single-impurity Anderson models with particle-hole symmetry", Phys. Rev. Research 8, 033066 (2026). DOI: https://doi.org/10.1103/7ys3-tl4l

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Mapping Thermoelectric Transport in a Multicomponent Alloy Space

Abstract Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity κ L through large compositional disorder. However, here it is shown that for a given mechanism, such as mass contrast phonon scattering, κ L will be minimized along the binary alloy with highest mass contrast, such that adding an intermediate mass atom to increase atomic disorder can increase thermal conductivity. Only when each component adds an independent scattering mechanism (such as adding strain fluctuation to an existing mass fluctuation) is there a benefit. In addition, both charge carriers and heat‐carrying phonons are known to experience scattering due to alloying effects, leading to a trade‐off in thermoelectric performance. Analytic transport models are applied, based on perturbation and effective medium theories, to predict how alloy scattering will affect the thermal and electronic transport across the full compositional range of several pseudo‐ternary and pseudo‐quaternary alloy systems. To do so, a multicomponent extension is demonstrated to both thermal and electronic binary alloy scattering models based on the virtual crystal approximation. Finally, it is shown that common functional forms used in computational thermodynamics can be applied to this problem to further generalize the scattering behavior that is modeled.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A discontinuous piecewise polynomial generalized moving least squares scheme for robust finite element analysis on arbitrary grids

A variational approach is developed with a meshless discretization to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. Here, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality, which we call discontinuous piecewise polynomial generalized moving least squares (DPP-GMLS). At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework, providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5 x improvement in accuracy and allows for taking an 8 x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Effects of Ag Doping and Point Defect on the Magnetism of ZnO

The magnetism sources and magnetic mechanism of Ag doping and point defect, which coexist in the presence of ZnO, are frequently controversial. To solve these problems, the effects of Ag doping and Zn or O vacancy on the magnetism of ZnO were investigated using geometry optimization and energy calculation according to the first-principles generalized gradient approximation + U (GGA+U) method of density functional theory. Results revealed that the system which Ag doping and Zn vacancy coexists in ZnO could achieve room-temperature ferromagnetism. This system had an extremely high spin polarization, which was advantageous for the spin electron injection sources applied in dilute magnetic semiconductors. Result also revealed that the magnetism of Zn{sub 14}AgO{sub 16} was caused by the electron hybrid coupling effects among the O-2p, Ag-4d, Ag-5s, and Zn-4s orbits. And these effects were produced by the hole carriers after complexes were formed by the Ag doping and Zn vacancy. With regard to the most stable structure of the ground state, all doping systems which Ag replacing Zn and O vacancy coexisted in ZnO and those which Ag replacing Zn, interstitial Ag, and O vacancy coexisted in ZnO were all non-magnetic. Thus, these doping systems were unsuitable for dilute magnetic semiconductors. By contrast, the doping systems of interstitial Ag and Zn vacancy were magnetic, although the magnetism was relatively weak, thus rendering such systems inapplicable as well.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Bayesian projection pursuit regression

In projection pursuit regression (PPR), a univariate response variable is approximated by the sum of $M$ “ridge functions,” which are flexible functions of one-dimensional projections of a multivariate input variable. Traditionally, optimization routines are used to choose the projection directions and ridge functions via a sequential algorithm, and $M$ is typically chosen via cross-validation. Here, we introduce a novel Bayesian version of PPR, which has the benefit of accurate uncertainty quantification. To infer appropriate projection directions and ridge functions, we apply novel adaptations of methods used for the single ridge function case ($M$=1), called the Bayesian Single Index Model; and use a Reversible Jump Markov chain Monte Carlo algorithm to infer the number of ridge functions $M$. We evaluate the predictive ability of our model in 20 simulated scenarios and for 23 real datasets, in a bake-off against an array of state-of-the-art regression methods. Finally, we generalize this methodology and demonstrate the ability to accurately model multivariate response variables. Its effective performance indicates that Bayesian Projection Pursuit Regression is a valuable addition to the existing regression toolbox.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Can classical DEM simultaneously capture compressibility and flowability of milled biomass?

Accurate prediction of the rheological behavior of biomass is essential for the design and operation of hoppers, feeders, and storage systems in biorefineries. This study examines whether the classical, coarse-grained discrete element method (DEM) formulation can simultaneously reproduce the compressibility and flowability of milled herbaceous biomass, using Miscanthus × giganteus as a representative material. The model represents particles as rigid spheres interacting through Hertz-Mindlin elastic-frictional contacts augmented with an area-dependent cohesion term. Laboratory cyclic compression and wedge-shaped hopper discharge experiments were used as calibration benchmarks. Although the model can independently reproduce each behavior by appropriately tuning particle Young's modulus E and cohesion energy density k, an extensive parametric investigation comprising more than 600 simulations reveals that the optimal parameter regions for compression and hopper flow are distinct and non-overlapping in (E, k) space. Surrogate surface analysis further shows that the corresponding objective-function valleys exhibit similar trends but are approximately parallel and spatially offset, precluding a unified calibration within the explored domain. Sensitivity analysis indicates that compressibility is governed predominantly by stiffness and cohesion, whereas the slope of the mass flow rate-opening relation in hopper discharge is primarily controlled by tangential friction. Extensions incorporating particle size distribution and clumped-sphere representations do not eliminate the incompatibility. These results systematically reveal, for the first time, the structural limitation of simplified DEM formulations in representing biomass rheological behavior, underscoring the necessity for models incorporating additional physical mechanisms, such as particle deformability or enhanced interlocking, to achieve unified predictive capability for biomass handling behavior.

09 BIOMASS FUELS↗