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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Ferromagnetism and doublon localization in a Wannier-Hubbard chain

We derive a “Wannier-Hubbard” model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long-range hopping and interactions, with new terms such as correlated hopping and ferromagnetic direct exchange, among others. We numerically study the one-dimensional version of the model at half-filling using the density matrix renormalization group method, unveiling a rich phase diagram as a function of the interaction U and the overlap s with metallic and ferromagnetic phases separated by a ferrimagnetic region. Our results indicate a path toward understanding emergent phases under pressure and beyond standard model Hamiltonians.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders [Signatures of pairing in the magnetic excitation spectrum of strongly correlated ladders]

Magnetic interactions are widely believed to play a crucial role in the microscopic mechanism leading to high critical temperature superconductivity. It is therefore important to study the signatures of pairing in the magnetic excitation spectrum of simple models known to show unconventional superconducting tendencies. Using the density matrix renormalization group technique, we calculate the dynamical spin structure factor S(k,ω) of a generalized t–U–J Hubbard model away from half filling in a two-leg ladder geometry. The addition of J enhances pairing tendencies. We analyze quantitatively the signatures of pairing in the magnetic excitation spectra. We found that the superconducting pair-correlation strength, that can be estimated independently from ground state properties, is closely correlated with the integrated low-energy magnetic spectral weight in the vicinity of (π,π). In this wave-vector region, robust spin incommensurate features develop with increasing doping. The branch of the spectrum with rung direction wave vector k rung =0 does not change substantially with doping where pairing dominates and thus plays a minor role. As a result, we discuss the implications of our results for neutron scattering experiments, where the spin excitation dynamics of hole-doped quasi-one-dimensional magnetic materials can be measured and also address implications for recent resonant inelastic x-ray scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Band Gaps for Elastic Wave Propagation in a Periodic Composite Beam Structure Incorporating Microstructure and Surface Energy Effects

Here, a new model for determining band gaps for elastic wave propagation in a periodic composite beam structure is developed using a non-classical Bernoulli–Euler beam model that incorporates the microstructure, surface energy and rotational inertia effects. The Bloch theorem and transfer matrix method for periodic structures are employed in the formulation. The new model reduces to the classical elasticity-based model when both the microstructure and surface energy effects are not considered. The band gaps predicted by the new model depend on the microstructure and surface elasticity of each constituent material, the unit cell size, the rotational inertia, and the volume fraction. To quantitatively illustrate the effects of these factors, a parametric study is conducted. The numerical results reveal that the band gap predicted by the current non-classical model is always larger than that predicted by the classical model when the beam thickness is very small, but the difference is diminishing as the thickness becomes large. Also, it is found that the first frequency for producing the band gap and the band gap size decrease with the increase of the unit cell length according to both the current and classical models. In addition, it is observed that the effect of the rotational inertia is larger when the exciting frequency is higher and the unit cell length is smaller. Furthermore, it is seen that the volume fraction has a significant effect on the band gap size, and large band gaps can be obtained by tailoring the volume fraction and material parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Triaxiality in selenium-76

Background: Selenium and germanium nuclei are associated with both triaxiality and shape coexistence. The relative influence of these deformation effects on the low-lying nuclear structure remains the subject of much discussion with additional attention drawn to 76 Se and 76 Ge due to the potential for the observation of neutrinoless double- β decay. Purpose: Experimental observables related to the deformation of 76 Se are lacking in precision. The purpose of the present paper is to provide electric quadrupole matrix elements with improved precision in order to determine the deformation of low-lying states in a model-independent manner. Methods: Sub-barrier Coulomb excitation was employed at the reaccelerated beam facility of the National Superconducting Cyclotron Laboratory using the JANUS setup. Using this method nineteen E2 matrix elements were extracted. Results: Extracted matrix elements agree within uncertainties with those in the literature but with improved precision. Through both a comparison with geometric models and a model-independent evaluation of E2 matrix elements using rotational invariants, the ground state of 76 Se is best described as having a significant triaxial component, but is not maximally triaxially deformed. Conclusions: Selenium-76 exhibits a significant degree of triaxiality in its ground state. Finally, a detailed comparison with configuration-interaction calculations indicates that this can be well reproduced theoretically.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Analytical local stress model for UMo/Al dispersion fuel

The stress evolution occurring in UMo/Al dispersion fuel is important since it affects the fuel performance during irradiation. In this study, a new analytical model was developed to predict the local stresses in UMo/Al dispersion fuel. In the model, a hypothetical unit sphere composed of a UMo fuel particle, interaction layer (IL), and Al matrix was considered, and the governing equations for the stress-strain relationship, strain-displacement, and mechanical equilibrium were established using a spherical coordinate system. The mathematical derivations were obtained for local stresses in the radial and circumferential direction using a thick-walled sphere model. Furthermore, this analytical model employed the stress distribution as the boundary condition, which is calculated using a finite element model with homogenized fuel meat. The developed model’s solution scheme was verified against Abaqus solutions obtained for two irradiated plates with heterogeneous meat. The model calculated consistent results for interfacial stresses in the IL and Al matrix, indicating that the newly developed model was reliable when simultaneously calculating fission gas pressurization on the UMo/IL/Al composite, and the use of the stress distribution in the homogenized fuel meat as the boundary condition for the analytical model was acceptable

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Evidence of pair-density wave in spin-valley locked systems

Cooper pairs with a finite center-of-mass momentum form a remarkable state in which the superconducting order parameter is modulated periodically in space. Although intense interest in such a “pair-density wave” (PDW) state has emerged due to recent discoveries in high $T_c$ superconductors, there is little theoretical understanding of the mechanism driving this exotic state. The challenge is that many competing states lie close in energy in seemingly simple models, such as the Hubbard model, in the strongly correlated regime. Here, we show that inversion symmetry breaking and the resulting spin-valley locking can promote PDWs over more commonly found spin stripes through frustration against magnetic order. Specifically, we find the first robust evidence for a PDW within density matrix renormalization group simulation of a simple fermionic model. Our results point to a tantalizing possibility in hole-doped group VI transition metal dichalcogenides, with spin-valley locked band structure and moderate correlations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Geomechanical and Fluid Transport Properties

Complex changes to fluid and mechanical properties of a pyrolyzing formation could lead to significant subsidence. Capturing subsidence requires accounting for changes in porosity due to generation and drainage of fluid. Pores, permeability and pore pressure are generated during pyrolysis of kerogen into oil and gas. In a series reaction scheme, oil is an intermediate product of pyrolysis. A large portion of oil-range fluids may be lost in an in-situ operation if the oil produced cannot be drained quickly enough. Petroleum fluid quality and production are highly dependent on the relative rates of creation, destruction, and transport of oil and gas in a given volume. All of these are dependent on the heating rate of oil shale. If oil shale is heated quickly, fluid flow may increase, but at a cost to the amount of oil that is finally extracted. To account for the effect of pore fluid on mechanical deformation, an elastic model was combined with a Mohr-Coulomb failure criterion and Biot’s linear consolidation model. The overall model is poroelastic, because it accounts for rock deforming by considering the response of the bulk system and the pore fluids it contains. Biot’s linear model includes all ways that pore fluid volume can change in a system, including stress-strain interactions between pores and the bulk material. Additionally, the model captures the distinction between fluid and solid matrix compression and describes how bulk deformation is affected by fluid drainage. The fluid response to changing stress is affected by changes in pore pressure, while the bulk material responds to effective stress changes. To capture all of these effects, a number of theoretical and empirical models were employed in FLAC3D™, a rock-mechanics software package produced by Itasca Consulting Group. The basic capabilities of FLAC3D™ have been supplemented by customized algorithms for the simulation package. The most important contribution has been to develop a methodology for describing poro-thermo-mechanical properties of oil shale across the complete chronology of in situ pyrolysis. This report highlights those methods and results for inferring realistic oil shale properties.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2019

Fundamental Study on Sorption Behavior of Europium to Mica Flakes - 19116

It is well known that biotite exists with flake form in actual underground environment, dominating sorption of cationic radionuclides in a geological disposal system consisting of crystalline rock. The behavior of sorption of radionuclides will differ depending on the difference in shape, while most of the previous studies have used powder biotite. This study focused on the influence of flake structure of phyllosilicate minerals such as biotite on the diffusion and sorption processes of radionuclides, examining the sorption behaviors of Eu on biotite, phlogopite and muscovite in flake form. These flakes (5 mm x 6 mm) were prepared for the sorption experiments and the initial concentrations of the Eu ions were set to 1 mM. The sorption experiments were conducted by mixing 0.4 g of biotite flakes and 4 mL at pH 5 for 7 days. As a result, the sorption amount of Eu increased little by little with internal diffusion in all minerals, respectively. The diffusion process of Eu into the layer structure could be also observed by secondary ion-microprobe mass spectrometry (SIMS) analysis. The apparent diffusion coefficient of Eu into each flake was estimated by fitting a 2-D diffusion model to the sorption data. The estimated diffusion values were clearly smaller than that of matrix diffusion in granite. Hence it was suggested that the so-called Kd-model, which is a local equilibrium model, is not always applicable to the estimation of the retardation effect (i.e., migration rate) of radionuclides in rock matrix. In other words, the migration rate might depend also on the diffusion process of radionuclide in the inside of phyllosilicate minerals in addition of the macro diffusion process in rock matrix. Besides, sorption amount and diffusion coefficient of biotite, phlogopite and muscovite were largely different. Not only the tetrahedral structure adjacent to the potassium but also the octahedral structure might affect the restraint of the interlayer ion (K ions) and the sorption behavior. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Supernova-Explosion Mechanism Involving Neutrinos

A major part of the energy released upon the gravitational collapse of massive-star cores is carried away by neutrinos. Neutrinos play a crucial role in collapsing supernovae (SNe). At the present time, mathematical models of core-collapse SNe are based on multidimensional gas dynamics and thermonuclear reactions, whereas the neutrino transport is frequently treated in simplified way. An accurate analysis of neutrinos in a spherically symmetric gravitational collapse is performed on the basis of Boltzmann kinetic equations including all weak-interaction reactions with exact quantum-mechanical matrix elements. The role of multidimensional effects is studied bymeans of multidimensional gas dynamics allowing for the neutrino transport via diffusion treated by employing flux limiters. The possibility of largescale convection, which is of interest both from the point of view of explaining a type II supernova (SN) and from the point of view of implementing an experiment aimed at detecting possible energetic (≳10 MeV) neutrinos from an SN, is discussed. Thermonuclear burning leads to the explosion of a type I SN. A hot central region and the subsequent large-scale convection may also play an important role in the SN mechanism. If neutrinos and convection play a key role for a type II SN, then, in order to explain gamma radiation from product radioactive elements, convection is of importance in the case of SNe belonging to both types. In addition, convection may be important for bright type I SNe. Original methods are presented for multidimensional gas dynamics involving thermonuclear burning and for multitemperature gas dynamics involving radiative transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Supersymmetry in the Jaynes-Cummings model

A review is presented of the Darboux method and its relation to the supersymmetric quantum mechanics, together with the embedding of a n-dimensional scalar Hamiltonian into a supersymmetric matrix. It is also shown that the Jaynes-Cummings model, with or without rotating wave approximation, admit a supersymmetric quantum mechanics description.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Studies in Quantum Field Theory and Astroparticle Physics

OVERVIEW OF THE RESEARCH PLAN: Task 1: Theoretical Research in High Energy Physics Prof. Alford investigated the phases and properties of matter at the highest densities achieved in nature. His main focus was on quark matter and its manifestations and signatures in neutron stars. His work is directly relevant to both the Cosmic and the Energy Frontiers. Prof. Bender developed PT-symmetric quantum theory, which is a complex generalization of conventional Hermitian quantum theory. During the grant period, he constructed and analyzed new PT-symmetric field theoretic models that exhibit symmetry breaking. He also worked on other fundamental problems in theoretical physics. His work falls under the Intensity Frontier classification. Prof. Bernard continued to work on lattice gauge theory and associated issues in chiral perturbation theory. His research focused primarily on the calculation of weak matrix elements relevant to tests of the standard model and the search for new physics at the Intensity Frontier. This work included both direct numerical simulations in QCD and the development of theoretical tools to analyze the simulations and facilitate the comparison with Intensity-Frontier experiments. Prof. Ferrer continued working on dark matter and other topics in theoretical particle cosmology. His research focused on weakly interacting massive particles relevant to both the Cosmic and the Energy Frontiers, and on dark photons relevant to the Intensity Frontier. Prof. Ogilvie continued his work on lattice gauge theory and the phase structure of gauge theories. His research on the properties of confined, conformal and Higgs phases is relevant to the Energy Frontier, as well as addressing fundamental issues of broad theoretical interest. Task 2: Experimental Research at the Cosmic Frontier in High Energy Physics. Over the three year grant period, Profs. Buckley and Krawczynski continued research under the Cosmic Frontier. Prof. Buckley's group worked on two Cosmic Frontier projects (VERITAS and LZ), and conducted research in dark matter science and other areas of particle astrophysics. Buckley’s group worked on the conceptual design of the next generation ground-based gamma-ray experiment (CTA) and on the development of camera electronics for a 2-mirror SCT prototype telescope. Buckley's group also continued work on GaN photodetector detector development as part of the Instrumentation Frontier (Detector R&D) including work with the LAPPD group on the development robust amorphous photocathodes for very large area MCP-based photodetectors and ongoing development of deep UV photosensors for liquid Ar and Xenon Direct Dark matter detection. Prof. Krawczynski's group worked on two Cosmic Frontier topics: astrophysical tests of Lorentz Invariance and CPT symmetries at the Planck energy scale with the VERITAS gamma-ray experiment, and the search for dark matter particles with indirect detection experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Relationship between the structure and electrical characteristics of diamond-like carbon films

To elucidate the relationship between the structure and the electrical characteristics of diamond-like carbon (DLC) films, DLC films were synthesized in a well-controlled glow discharge with the aid of photoelectrons in an argon/methane atmosphere. The dielectric constant and breakdown strength of the films exhibited opposite behaviors, depending on the total pressure during the synthesis. The product of these two values decreased monotonically as the pressure increased. The Raman spectra were analyzed with a Voigt-type formula. Based on the results, the authors propose the “sp{sup 2} cluster model” for the DLC structure. This model consists of conductive clusters of sp{sup 2} carbons surrounded by a dielectric matrix sea of sp{sup 2} carbon, sp{sup 3} carbon, and hydrogen, and indicates that the dielectric constant of the whole DLC film is determined by the balance between the dielectric constant of the matrix and the total size of the clusters, while the breakdown strength is determined by the reciprocal of the cluster size. The model suggests that a high-κ DLC film can be synthesized at a middle pressure and consists of well-grown sp{sup 2} clusters and a dense matrix. A low-κ DLC film can be synthesized both at low and high pressures. The sp{sup 2} cluster model explains that a low-κ DLC film synthesized at low pressure consists of a dense matrix and a low density of sp{sup 2} clusters, and exhibits a high breakdown strength. On the other hand, a low-κ film synthesized at high pressure consists of a coarse matrix and a high density of clusters and exhibits a low breakdown strength.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Distributed-Memory Sparse Deep Neural Network Inference Using Global Arrays

Partitioned Global Address Space (PGAS) models exhibit tremendous promise in developing efficient and productive distributed-memory parallel applications. They have been used extensively in scientific computations due to conveniently offering a ``shared-memory''-like model and convenient interfaces that separate communication with synchronization. Traditionally, PGAS communication models have been applied to dense/contiguously distributed data, but most modern applications depict varied levels of sparsity. Existing PGAS models require certain adaptations to support distributed sparse computations, since associated computations often require matrix arithmetic, in addition to data movement. The Global Arrays toolkit from Pacific Northwest National Laboratory (PNNL) is one of the earliest PGAS models to combine one-sided data communication and distributed matrix operations and is still used in the popular NWChem quantum chemistry suite. Recently, we have expanded the Global Arrays toolkit to support common sparse operations, like sparse matrix-dense matrix multiplies (SpMM), sparse matrix-sparse matrix multiplication (SpGEMM) and Sampled Dense-Dense Matrix Multiplication (SDDMM). As it turns out, these operations are the bedrock of sparse Deep Learning (DL); sparse deep neural networks and Graph Neural Networks (GNNs) have gained increasing attention recently in achieving speedups on training and inference with reduced memory footprints. Unlike scientific applications in High Performance Computing (HPC), modern (distributed-memory capable) DL toolkits often rely on non-standardized and closed-source vendor software optimizations, creating challenges in software-hardware co-design at scale. Our goal is to support a variety of distributed-memory sparse matrix operations and helper functions in the newly created Sparse Global Arrays (SGA), such that it is possible to build portable and productive Machine Learning scenarios for algorithm/software and hardware codesign purposes. Contemporary data-parallel schemes for training/inference are undergoing a major overhaul since model replication limits scalability and causes resource inefficiencies. As such, we have adopted tensor parallelism in decomposing the model and inputs, to mitigate memory issues. Current implementation is built on top of MPI and uses CPUs to maximize the portability across the platforms.

Distributed computing, machine learning↗
DOE OSTI2018

Different manifestations of S-matrix poles

Making use of the analytical properties of the S-matrix and a theorem of Mittag-Leffler, model independent non-relativistic expressions for cross sections in single channel elastic scattering, scattering phase shifts and survival probabilities of resonances are derived. Provided certain conditions are satisfied by the poles, the residues can also be estimated analytically. Considerations of the low energy behaviour of the S-matrix and cross sections reveal additional conditions on the residues of the poles appearing in the Mittag-Leffler expansions. The exact expressions for the resonant cross section and phase shift are shown to reduce to the commonly used Breit–Wigner formula plus corrections. The latter is shown to approach the exact result with the example of a meson and a baryon resonance. Finally, a comparison of the exact expressions with some realistic examples is presented. The calculations of survival probabilities in particular reveal the reason behind the non-observability of non-exponential decay.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Attention-based quantum tomography

Abstract With rapid progress across platforms for quantum systems, the problem of many-body quantum state reconstruction for noisy quantum states becomes an important challenge. There has been a growing interest in approaching the problem of quantum state reconstruction using generative neural network models. Here we propose the ‘attention-based quantum tomography’ (AQT), a quantum state reconstruction using an attention mechanism-based generative network that learns the mixed state density matrix of a noisy quantum state. AQT is based on the model proposed in ‘Attention is all you need’ by Vaswani et al (2017 NIPS ) that is designed to learn long-range correlations in natural language sentences and thereby outperform previous natural language processing (NLP) models. We demonstrate not only that AQT outperforms earlier neural-network-based quantum state reconstruction on identical tasks but that AQT can accurately reconstruct the density matrix associated with a noisy quantum state experimentally realized in an IBMQ quantum computer. We speculate the success of the AQT stems from its ability to model quantum entanglement across the entire quantum system much as the attention model for NLP captures the correlations among words in a sentence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Universal Kardar-Parisi-Zhang Dynamics in Integrable Quantum Systems

Although the Bethe ansatz solution of the spin-1/2 Heisenberg model dates back nearly a century, the anomalous nature of its high-temperature transport dynamics has only recently been uncovered. Indeed, numerical and experimental observations have demonstrated that spin transport in this paradigmatic model falls into the Kardar-Parisi-Zhang (KPZ) universality class. This has inspired the significantly stronger conjecture that KPZ dynamics, in fact, occur in all integrable spin chains with non-Abelian symmetry. Here, in this letter, we provide extensive numerical evidence affirming this conjecture. Moreover, we observe that KPZ transport is even more generic, arising in both supersymmetric and periodically driven models. Motivated by recent advances in the realization of SU(N)-symmetric spin models in alkaline-earth-based optical lattice experiments, we propose and analyze a protocol to directly investigate the KPZ scaling function in such systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗