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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 OSTI2024

Reduced-Order Modeling of Multigroup Neutron Cross Sections for High-Temperature Gas-cooled Reactors

Abstract – Deterministic neutronics calculations rely on multigroup neutron cross section libraries, which consist of databases of tabulated values, used to calculate the neutron cross sections through multivariate linear interpolation. However, interpolation of the multidimensional cross section data becomes memory inefficient and time consuming as the number of tabulations increases, significantly slowing down the neutronics calculation, especially in the case of microscopic cross section libraries where every isotope (on the order of hundreds) has its own set of specific reactions and cross sections. In order to address this challenge, this work constructs efficient and robust reduced-order models (ROMs) of the multi-group cross sections to support the Griffin simulation of high-temperature gas-cooled reactors (HTGRs). The first part of the study investigates the linearity of the multigroup cross section data across isotopes, reaction types, and energy groups on pre-generated datasets for the purpose of dimensionality reduction. Secondly, a down-selection of ROM techniques is presented on representative classical machine learning (ML) techniques, including variants of linear regression, kernel-based methods, tree-based algorithms, and artificial neural networks. The selection criteria jointly consider the memory efficiency, predictive accuracy, prediction speed, and scalability in comparison to the multidimensional interpolation. Among all the ML techniques, deep neural networks (DNNs) have proven to be the best selection with sufficient accuracy, high robustness, good memory efficiency, great scalability, and superior flexibility. DNNs have been trained for all isotopes in this work and systematic Griffin testing is ongoing to ensure the feasibility of this ROM technique for predicting cross section and reducing memory requirements without a significant sacrifice in computational performance.

42 - ENGINEERING↗
DOE OSTI2024

Advanced Cross Section Library Generation using Reduced Order Models

Deterministic neutronics calculations rely on multigroup neutron cross section libraries, which consist of databases of tabulated values, used to calculate the neutron cross sections through multivariate linear interpolation. However, interpolation of the multidimensional cross section data becomes memory inefficient and time consuming as the number of tabulations increases, significantly slowing down the neutronics calculation, especially in the case of microscopic cross section libraries where every isotope (on the order of hundreds) has its own set of specific reactions and cross sections. In order to address this challenge, this work constructs efficient and robust reduced-order models (ROMs) of the multi-group cross sections to support the Griffin simulation of high-temperature gas-cooled reactors (HTGRs). The first part of the study investigates the linearity of the multigroup cross section data across isotopes, reaction types, and energy groups on pre-generated datasets for the purpose of dimensionality reduction. Secondly, a down-selection of ROM techniques is presented on representative classical machine learning (ML) techniques, including variants of linear regression, kernel-based methods, tree-based algorithms, and artificial neural networks. The selection criteria jointly consider the memory efficiency, predictive accuracy, prediction speed, and scalability in comparison to the multidimensional interpolation. Among all the ML techniques, deep neural networks (DNNs) have proven to be the best selection with sufficient accuracy, high robustness, good memory efficiency, great scalability, and superior flexibility. DNNs have been trained for all isotopes in this work and systematic Griffin testing is ongoing to ensure the feasibility of this ROM technique for predicting cross section and reducing memory requirements without a significant sacrifice in computational performance.

42 - ENGINEERING↗
DOE OSTI2021

Engineering of Ferroic Orders in Thin Films by Anionic Substitution

Multiferroics are a unique class of materials where magnetic and ferroelectric orders coexist. The research on multiferroics contributes significantly to the fundamental understanding of the strong correlations between different material degrees of freedom and provides an energy-efficient route toward the electrical control of magnetism. While multiple ABO 3 oxide perovskites are identified as being multiferroic, their magnetoelectric coupling strength is often weak, necessitating the material search in different compounds. Here, the observation of room-temperature multiferroic orders in multi-anion SrNbO 3-x N x thin films is reported. In these samples, the multi-anion state enables the room-temperature ferromagnetic ordering of the Nb d-electrons. Simultaneously, ferroelectric responses that originate from the structural symmetry breaking associated are found with both the off-center displacements of Nb and the geometric displacements of Sr, depending on the relative O-N arrangements within the Nb-centered octahedra. So findings not only diversify the available multiferroic material pool but also demonstrate a new multiferroism design strategy via multi-anion engineering.

thin-films↗
DOE OSTI2023

Charge Density Wave Order and Electronic Phase Transitions in a Dilute d ‐Band Semiconductor

Abstract As one of the most fundamental physical phenomena, charge density wave (CDW) order predominantly occurs in metallic systems such as quasi‐1D metals, doped cuprates, and transition metal dichalcogenides, where it is well understood in terms of Fermi surface nesting and electron–phonon coupling mechanisms. On the other hand, CDW phenomena in semiconducting systems, particularly at the low carrier concentration limit, are less common and feature intricate characteristics, which often necessitate the exploration of novel mechanisms, such as electron–hole coupling or Mott physics, to explain. In this study, an approach combining electrical transport, synchrotron X‐ray diffraction, and density‐functional theory calculations is used to investigate CDW order and a series of hysteretic phase transitions in a dilute d ‐band semiconductor, BaTiS 3 . These experimental and theoretical findings suggest that the observed CDW order and phase transitions in BaTiS 3 may be attributed to both electron–phonon coupling and non‐negligible electron–electron interactions in the system. This work highlights BaTiS 3 as a unique platform to explore CDW physics and novel electronic phases in the dilute filling limit and opens new opportunities for developing novel electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Minimizing Inter‐Lattice Strain to Stabilize Li‐Rich Cathode by Order–Disorder Control

Li-rich Mn-based layered (LMR) cathodes with anionic redox chemistry show great potential for next-generation sustainable Li-ion battery (LIB) applications due to the low cost and high energy density. However, the asynchronous structural evolutions with cycling in the heterogeneous composite structure of LMR lead to serious lattice strain and thus fast electrochemical decay, which hinders the commercialization of LMR cathodes. Here, in this study, an order–disorder coherent LMR cathode is demonstrated that exhibits a higher average voltage (by 0.25 V), negligible voltage decay (97.6% voltage retention after 100 cycles at 100 mA g −1 ), and enhanced cycling stability (98% capacity retention after 200 cycles at 100 mA g −1 ) compared to its layered oxide counterparts. It is proposed that this order–disorder coherent structure design can promote a more synchronous and homogeneous structure evolution during charge and discharge, thus minimizing lattice strain, which significantly prevents layer collapse and collective degradation at high voltage, improving the electrochemical stability. The study displays the feasibility of optimizing the performance of Li-rich cathode materials through a dedicated order–disorder structure control for sustainable energy storage.

Xu, Shenyang [Peking University, Shenzhen (China)]↗
DOE OSTI2020

The tensor t‐function: A definition for functions of third‐order tensors

Summary A definition for functions of multidimensional arrays is presented. The definition is valid for third‐order tensors in the tensor t‐product formalism, which regards third‐order tensors as block circulant matrices. The tensor function definition is shown to have similar properties as standard matrix function definitions in fundamental scenarios. To demonstrate the definition's potential in applications, the notion of network communicability is generalized to third‐order tensors and computed for a small‐scale example via block Krylov subspace methods for matrix functions. A complexity analysis for these methods in the context of tensors is also provided.

Lund, Kathryn↗
DOE OSTI2022

Preconditioned least‐squares Petrov–Galerkin reduced order models

Abstract In this article, we introduce a methodology for improving the accuracy and efficiency of reduced order models (ROMs) constructed using the least‐squares Petrov–Galerkin (LSPG) projection method through the introduction of preconditioning. Unlike prior related work, which focuses on preconditioning the linear systems arising within the ROM numerical solution procedure to improve linear solver performance, our approach leverages a preconditioning matrix directly within the minimization problem underlying the LSPG formulation. Applying preconditioning in this way has the potential to improve ROM accuracy for several reasons. First, preconditioning the LSPG formulation changes the norm defining the residual minimization, which can improve the residual‐based stability constant bounding the ROM solution's error. The incorporation of a preconditioner into the LSPG formulation can have the additional effect of scaling the components of the residual being minimized to make them roughly of the same magnitude, which can be beneficial when applying the LSPG method to problems with disparate scales (e.g., dimensional equations, multi‐physics problems). Importantly, we demonstrate that an “ideal preconditioned” LSPG ROM (a ROM in which the preconditioner is the inverse of the Jacobian of its corresponding full order model) emulates projection of the full order model solution increment onto the reduced basis. This quantity defines a lower bound on the error of a ROM solution for a given reduced basis. By designing preconditioners that approximate the Jacobian inverse—as is common in designing preconditioners for solving linear systems—it is possible to obtain a ROM whose error approaches this lower bound. The proposed approach is evaluated on several mechanical and thermo‐mechanical problems implemented within the Albany HPC code and run in the predictive regime, with prediction across material parameter space. We demonstrate numerically that the introduction of simple Jacobi, Gauss‐Seidel, and ILU preconditioners into the proper orthogonal decomposition/LSPG formulation reduces significantly the ROM solution error, the reduced Jacobian condition number, the number of nonlinear iterations required to reach convergence, and the wall time (thereby improving efficiency). Moreover, our numerical results reveal that the introduction of preconditioning can deliver a robust and accurate solution for test cases in which the unpreconditioned LSPG method fails to converge.

Lindsay, Payton↗
DOE OSTI2022

Entropic order parameters in weakly coupled gauge theories

The entropic order parameters measure in a universal geometric way the statistics of non-local operators responsible for generalized symmetries. In this article, we compute entropic order parameters in weakly coupled gauge theories. To perform this computation, the natural route of evaluating expectation values of physical (smeared) non-local operators is prevented by known difficulties in constructing suitable smeared Wilson loops. We circumvent this problem by studying the smeared non-local class operators in the enlarged non-gauge invariant Hilbert space. This provides a generic approach for smeared operators in gauge theories and explicit formulas at weak coupling. In this approach, the Wilson and ’t Hooft loops are labeled by the full weight and co-weight lattices respectively. We study generic Lie groups and discuss couplings with matter fields. Smeared magnetic operators, as opposed to the usual infinitely thin ones, have expectation values that approach one at weak coupling. The corresponding entropic order parameter saturates to its maximum topological value, except for an exponentially small correction, which we compute. On the other hand, smeared ’t Hooft loops and their entropic disorder parameter are exponentially small. We verify that both behaviors match the certainty relation for the relative entropies. In particular, we find upper and lower bounds (that differ by a factor of 2) for the exact coefficient of the linear perimeter law for thin loops at weak coupling. This coefficient is unphysical/non-universal for line operators. We end with some comments regarding the RG flows of entropic parameters through perturbative beta functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Orders of vanishing and U(1) charges in F-theory

Many interesting questions about F-theory models, including several concerning the F-theory swampland, involve massless matter charged under U(1) gauge symmetries. It is therefore important to better understand the geometric properties of F-theory models realizing various U(1) charges. We propose that, for F-theory models described by elliptic fibrations in Weierstrass form, the U(1) charge of light matter is encoded in the orders of vanishing of the section components corresponding to the U(1) gauge symmetry. We give specific equations relating the U(1) charges to the orders of vanishing that seem to hold for both U(1)-charged singlets and for matter additionally charged under a simply-laced nonabelian gauge algebra. Our formulas correctly describe properties of F-theory models in the prior literature, and we give an argument that they should describe the orders of vanishing for arbitrarily high U(1) charges. They also resemble formulas for the p-adic valuations of elliptic divisibility sequences developed by Stange. These proposals could serve as a U(1) analogue of the Katz-Vafa method, allowing one to determine U(1) charges without resolution. Additionally, they predict geometric information about F-theory models with general U(1) charges, which may be useful for exploring the F-theory landscape and swampland.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

The radial action from probe amplitudes to all orders

We extract the relativistic classical radial action from scattering amplitudes, to all orders in perturbation theory, in the probe limit. Our sources include point charges and monopoles, as well as the Schwarzschild and pure-NUT gravitational backgrounds. A characteristic relativistic effect, that scattering trajectories may wind around these sources any number of times, can be recovered when all-order amplitudes are available. We show that the amplitude for scattering a probe off a pure NUT is given by the solution of a transcendental equation involving continued fractions, and explain how to solve this equation to any desired loop order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Out-of-time-order correlators and Lyapunov exponents in sparse SYK

We use a combination of analytical and numerical methods to study out-of-time order correlators (OTOCs) in the sparse Sachdev-Ye-Kitaev (SYK) model. We find that at a given order of N, the standard result for the q-local, all-to-all SYK, obtained through the sum over ladder diagrams, is corrected by a series in the sparsity parameter, k. We present an algorithm to sum the diagrams at any given order of 1/(kq) n . We also study OTOCs numerically as a function of the sparsity parameter and determine the Lyapunov exponent. We find that numerical stability when extracting the Lyapunov exponent requires averaging over a massive number of realizations. This trade-off between the efficiency of the sparse model and consistent behavior at finite N becomes more significant for larger values of N.

2D gravity↗
DOE OSTI2024

Calculation of machine precision second order derivatives using dual-complex numbers

It is well known that both complex and dual numbers can be employed to obtain machine precision first-order derivatives; however, neither, on their own, can compute machine precision 2nd order derivatives. To address this limitation, it is demonstrated in this paper that combined dual-complex numbers can be used to compute machine precision 1st and 2nd order derivatives. The dual-complex approach is simpler than utilizing multicomplex or hyper-dual numbers as existing dual libraries can be used as is or easily augmented to accept complex numbers, and the complexity of developing, integrating, and deploying multicomplex or hyper-dual libraries is avoided. The efficacy of this approach is demonstrated for both univariate and multivariate functions. Finally, source code examples using the Python, Julia, and Mathematica languages are provided as supplemental material.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases

Molecular dynamics simulations using an interatomic potential developed by artificial neural network deep machine learning are performed to study the local structural order in Al90Tb10 metallic glass. We show that more than 80% of the Tb-centered clusters in Al90Tb10 glass have short-range order (SRO) with their 17 first coordination shell atoms stacked in a ‘3661’ or ‘15551’ sequence. Medium-range order (MRO) in Bergman-type packing extended out to the second and third coordination shells is also clearly observed. Analysis of the network formed by the ‘3661’ and ‘15551’ clusters show that ~82% of such SRO units share their faces or vertexes, while only ~6% of neighboring SRO pairs are interpenetrating. Such a network topology is consistent with the Bergman-type MRO around the Tb-centers. Moreover, crystal structure searches using genetic algorithm and the neural network interatomic potential reveal several low-energy metastable crystalline structures in the composition range close to Al 90 Tb 10 . Some of these crystalline structures have the ‘3661’ SRO while others have the ‘15551’ SRO. While the crystalline structures with the ‘3661’ SRO also exhibit the MRO very similar to that observed in the glass, the ones with the ‘15551’ SRO have very different atomic packing in the second and third shells around the Tb centers from that of the Bergman-type MRO observed in the glassy phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Critical cooling rates for amorphous-to-ordered complexion transitions in Cu-rich nanocrystalline alloys

Amorphous complexions in nanocrystalline metals have the potential to improve mechanical properties and radiation tolerance, as well as resistance to grain growth. In this study, the stability of amorphous complexions in binary and ternary Cu-based alloys is investigated by observing the effect of cooling rate from high temperature on the occurrence of amorphous-to-ordered complexion transitions. Bulk Cu-Zr and Cu-Zr-Hf alloy samples were annealed to induce boundary premelting and then quenched through a procedure that induces a gradient of local cooling rate through the sample height. Amorphous complexion thickness distributions were found to be invariant to local cooling rate in the Cu-Zr-Hf alloy, demonstrating enhanced stability of the amorphous complexion structure compared to the Cu-Zr alloy, which had thinner amorphous complexions in the regions that were slowly cooled. The experimental results are used to construct time-temperature-transformation diagrams for the amorphous-to-ordered complexion transition in both the binary and ternary alloys, enabling a deeper understanding of the influence of cooling rate and grain boundary chemistry on complexion transitions. In conclusion, the critical cooling rate necessary to avoid complexion transitions in the ternary alloy is found to be at least three orders of magnitude slower than that for the binary alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Topological order in Mott insulators

Here in this commemorative issue for Phil Anderson, I reproduce parts of a joint unpublished paper that first got me thinking about topological order in Mott insulators. With Phil, we explored aspects of the momentum distribution function and the non-classical rotational inertia in the Bose Hubbard model close to the quantum phase transition. My interest on this question continued, and later in the article I take up the question of topological order in the Kitaev Mott insulator on the honeycomb lattice with bond-dependent interactions in a finite magnetic field. Kitaev obtained the exact solution for zero field that demonstrated an exotic Z 2 quantum spin liquid phase with topological order. In a finite magnetic field, we discovered a new intermediate U(1) gapless quantum spin liquid phase, sandwiched between the known gapped Kitaev spin liquid and a polarized phase, that harbors fractionalized neutral fermionic excitations, dubbed spinons, that remarkably form a Fermi surface in a Mott insulator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Galerkin formulations of isogeometric shell analysis: Alleviating locking with Greville quadratures and higher-order elements

Here we propose new quadrature schemes that asymptotically require only four in-plane points for Reissner–Mindlin shell elements and nine in-plane points for Kirchhoff–Love shell elements in B-spline and NURBS-based isogeometric shell analysis, independent of the polynomial degree p of the elements. The quadrature points are Greville abscissae associated with pth-order B-spline basis functions whose continuities depend on the specific Galerkin formulations, and the quadrature weights are calculated by solving a linear moment fitting problem in each parametric direction. The proposed shell element formulations are shown through numerical studies to be rank sufficient and to be free of spurious modes. The studies reveal comparable accuracy, in terms of both displacement and stress, compared with fully integrated spline-based shell elements, while at the same time reducing storage and computational cost associated with forming element stiffness and mass matrices and force vectors. The high accuracy with low computational cost makes the proposed quadratures along with higher-order spline bases, in particular polynomial orders, p = 5 and 6, good choices for alleviating membrane and shear locking in shells.

42 ENGINEERING↗
DOE OSTI2022

Stress-constrained topology optimization of lattice-like structures using component-wise reduced order models

We report lattice-like structures can provide a combination of high stiffness with light weight that is useful in many applications, but a resolved finite element mesh of such structures results in a computationally expensive discretization. This computational expense may be particularly burdensome in many-query applications, such as optimization. We develop a stress-constrained topology optimization method for lattice-like structures that uses component-wise reduced order models as a cheap surrogate, providing accurate computation of stress fields while greatly reducing run time relative to a full order model. We demonstrate the ability of our method to produce large reductions in mass while respecting a constraint on the maximum stress in a pair of test problems. The ROM methodology provides a speedup of about 150x in forward solves compared to full order static condensation and provides a relative error of less than 5% in the relaxed stress.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

SIDIS-RC EvGen: A Monte-Carlo event generator of semi-inclusive deep inelastic scattering with the lowest-order QED radiative corrections

SIDIS-RC EvGen is a C++ standalone Monte-Carlo event generator for studies of semi-inclusive deep inelastic scattering (SIDIS) processes at medium to high lepton beam energies. In particular, the generator contains binary and library components for generating SIDIS events and calculating cross sections for unpolarized or longitudinally polarized beam and unpolarized, longitudinally or transversely polarized target. The structure of the generator incorporates transverse momentum-dependent parton distribution and fragmentation functions, whereby we obtain multi-dimensional binned simulation results, which will facilitate the extraction of important information about the three-dimensional nucleon structure from SIDIS measurements. In order to build this software, we have used recent elaborate QED calculations of the lowest-order radiative effects, applied to the leading order Born cross section in SIDIS. Here, in this paper, we provide details on the theoretical formalism as well as the construction and operation of SIDIS-RC EvGen, e.g., how we handle the event generation process and perform multi-dimensional integration. We also provide example programs, flowcharts, and numerical results on azimuthal transverse single-spin asymmetries.

97 MATHEMATICS AND COMPUTING↗