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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Angle-Resolved Spectroscopy of Positronium Emission from a Cu(110) Surface

We report the affinity A Ps of positronium (Ps) atoms for a metal is the negative of the maximum kinetic energy with which Ps is emitted into vacuum when thermalized positrons in a metal encounter the surface. When this quantity is measured by ground state Ps time of flight (TOF), the precision is severely limited by the short triplet state lifetime of 142 ns. By quickly converting the emitted Ps atoms into long-lived Rydberg states, we are able to dramatically increase the TOF to allow precision measurements of A Ps . From our measurements made on a Cu(110) sample at T = 128 K, we find A Ps (128 K) = (-2.476±0.010 stat ±0.013 syst ) eV, compared with the result A Ps (128 K) = (-2.545±0.010 stat ±0.010 syst ) eV found using highly accurate generalized gradient approximations for both electrons and positrons within density functional theory. Such precision opens up opportunities in the quest for an improved density functional.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Martensitic Transformation in Fe x Mn 80-x Co 10 Cr 10 High-Entropy Alloy

High-entropy alloys and even medium-entropy alloys are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space. Employing density-functional theory combined with the coherent-potential approximation to average over all chemical configurations, we tune free energies between face-centered-cubic and hexagonal-close-packed phases in Fe x Mn 80 - x Co 10 Cr 10 systems. Within Fe-Mn-based alloys, we show that the martensitic transformation and chemical short-range order directly correlate with the face-centered-cubic and hexagonal-close-packed energy difference and stacking-fault energies, which are in quantitative agreement with recent observation of two phase region (face-centered cubic and hexagonal closed pack) in a polycrystalline high-entropy alloy sample at x = 40 at.%. Our predictions are further confirmed by single-crystal measurements on a x = 40 at.% using transmission-electron microscopy, selective-area diffraction, and electron-backscattered-diffraction mapping. The results herein offer an understanding of transformation-induced or twinning-induced plasticity in this class of high-entropy alloys and a design guide for controlling the physics at the electronic level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Cooperative spin coupling in PrFeO3

A transition from crystal-field to spin wave excitations has been experimentally observed in PrFeO3 using inelastic neutron scattering. Theoretical modeling with density functional theory and the mean field random phase approximation successfully reproduces the experimental observations and allows extraction of the values for the various exchange interactions. The study reveals that the strong coupling between the two magnetic sublattices of Pr and Fe is the fundamental mechanism underlying the low-temperature Pr magnetism. This coupling, analogous to the Dicke cooperative interaction between atoms and photons, polarizes the Pr moments, enhances the Pr-Pr interactions, and contributes to the formation of a quasidoublet, leading to the transition from single-particle to collective excitations within the Pr sublattice. Furthermore, this coupling induces spin reorientation on the Fe sublattice. The manipulation of magnetic moments via spin waves is achievable through the coupling between different magnetic sublattices in a bulk material containing multiple magnetic ions.

Garlea, Vasile [ORNL] (ORCID:0000000253227271)↗
DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗
DOE OSTI2019

Linear Distribution System State Estimation Using Synchrophasor Data and Pseudo-Measurement

State estimation is often a challenging task in distribution systems due to deploying a limited number of measurement devices. Moreover, the integration of precise distributionlevel phasor measurement unites, a.k.a micro-PMUs, along with inaccurate pseudo-measurements in state estimation introduces another challenge. These issues might decrease the efficiency of traditional standard weighted least squares (WLS) for distribution system state estimation. This paper proposes a novel linear distribution system state estimation with taken different types of measurements, including micro-PMU measurements and line current measurements, into account. To involve pseudomeasurements into the linear state estimation, a linearization method based on the Taylor’s approximation is adopted to reformulate pseudo-measurement functions in a linear form. The results obtained via numerical simulations show that the proposed linear state estimation method performs similarly to the standard nonlinear WLS estimator. In addition, the sensitivity analyses results show that our method has a better performance compared to WLS once a limited number of highly precise micro-PMUs are accompanied with inaccurate pseudo-measurements in state estimation.

State estimation Distribution system Micro-PMU Lin↗
DOE OSTI2017

On classical and semiclassical properties of the Liouville theory with defects

The Lagrangian of the Liouville theory with topological defects is analyzed in detail and general solution of the corresponding defect equations of motion is found. We study the heavy and light semiclassical limits of the defect two-point function found before via the bootstrap program. We show that the heavy asymptotic limit is given by the exponential of the Liouville action with defects, evaluated on the solutions with two singular points. We demonstrate that the light asymptotic limit is given by the finite-dimensional path integral over solutions of the defect equations of motion with a vanishing energy–momentum tensor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Isoscalar and Isovector Giant Resonances in Closed Shells Nuclei and Bulk Properties of Nuclear Matter

Centroid energies, E CEN , of the isoscalar (T = 0) and isovector (T = 1) giant resonances of multipolarities L = 0 – 3 in 40,48 Ca, 68 Ni, 90 Zr, 116 Sn, 144 Sm and 208 Pb, were calculated within the fully self-consistent spherical Hartree-Fock (HF)-based random phase approximation (RPA) theory, using 33 different energy density functionals associated with Skyrme-type effective nucleon-nucleon interactions of the standard form commonly employed in the literature. Here, we also calculate the Pearson linear correlation coefficients between each E CEN and each bulk property of nuclear matter (NM), associated with the Skyrme interactions used in the calculations, and determine the sensitivity of E CEN to bulk properties of NM. By comparing the calculated values of E CEN to the experimental data, we constrain the values of the bulk NM properties. We find that interactions associated with the values of the NM effective mass, m* / m = 0.70 to 0.90, incompressibility coefficient, K NM = 210 to 240 MeV, and the enhancement coefficient of the energy weighted sum rule of the isovector giant dipole resonance, κ = 0.25 to 0.70, best reproduce the experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Nonlinear saturation and oscillations of collisionless zonal flows

In homogeneous drift-wave (DW) turbulence, zonal flows (ZFs) can be generated via a modulational instability (MI) that either saturates monotonically or leads to oscillations of the ZF energy at the nonlinear stage. This dynamics is often attributed as the predator-prey oscillations induced by ZF collisional damping; however, similar dynamics is also observed in collisionless ZFs, in which case a different mechanism must be involved. Here, we propose a semi-analytic theory that explains the transition between the oscillations and saturation of collisionless ZFs within the quasilinear Hasegawa-Mima model. By analyzing phase-space trajectories of DW quanta (driftons) within the geometrical-optics (GO) approximation, we argue that the parameter that controls this transition is N ~ \gamma_MI/\omega_DW, where \gamma_MI is the MI growth rate and \omega_DW is the linear DW frequency. We argue that at N << 1, ZFs oscillate due to the presence of so-called passing drifton trajectories, and we derive an approximate formula for the ZF amplitude as a function of time in this regime. We also show that at N >~ 1, the passing trajectories vanish and ZFs saturate monotonically, which can be attributed to phase mixing of higher-order sidebands. A modification of N that accounts for effects beyond the GO limit is also proposed. These analytic results are tested against both quasilinear and fully-nonlinear simulations. They also explain the earlier numerical results by Connaughton et al. [J. Fluid Mech. 654, 207 (2010)] and Gallagher et al. [Phys. Plasmas 19, 122115 (2012)] and offer a revised perspective on what the control parameter is that determines the transition from the oscillations to saturation of collisionless ZFs.

collisionless zonal flows, modulational instabilit↗
DOE OSTI2017

Multigrid based First-Principles Molecular Dynamics

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

Fattebert, Jean-Luc↗
DOE OSTI2022

LaplaceInterpolation.jl: A Julia package for fast interpolation on a grid

We implement a linear-time algorithm for interpolation on a regular multidimensional grid in the Julia language. The algorithm is an approximate Laplace interpolation (Press, 1992) when no parameters are given; and when parameters m ∈ Z and ϵ > 0 are set, the interpolant approximates a Matérn kernel, of which radial basis functions and polyharmonic splines are a special case. We implement, in addition, Neumann, Dirichlet (trivial), and average boundary conditions with potentially different aspect ratios in the different dimensions. The interpolant functions in arbitrary dimensions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Comparing Occupant Light Exposure in Factory and Office Spaces

There is an increasing desire to provide healthy workplace environments that better serve people while minimizing the impact on the planet. Building recommendations help designers to incorporate the latest research and best practices, but translating research studies conducted in different settings to broader recommendations is challenging. This is particularly true for lighting, with researchers continuing to learn more about circadian, neuroendocrine, and neurobehavioral responses to light. The recommendations are regularly adjusting to incorporate the latest research as well as feedback from practitioners implementing these recommendations. There remains a need to better document the actual light exposure that people experience over the course of a day and across seasons, so that researchers can better understand the influence of light on people and recommendations can be refined. Thankfully, advances in sensor technology are making this more possible than ever. PNNL collaborated with ETC Inc. to understand actual occupant light exposure in factory and office spaces at ETC’s Headquarters in Middleton, WI. The primary building at ETC headquarters opened in 2004 and houses approximately 800 employees that contribute to central business functions, customer support, research and development, as well as the company’s primary 60,000 ft2 manufacturing facility. Vertical light exposure measurements including electric light and daylight were recorded in factory, research and development, and office work areas at occupant eye height. This document will focus on lighting measurements collected in six factory and office locations across work location, season, and time of day. Ultimately, detailed lighting measurements can be coupled with employee surveys to support development of satisfactory work environments.

42 ENGINEERING↗
DOE OSTI2026

Intermediate Bandgap (IB) Cu 3 VS x Se 4−x Nanocrystals as a New Class of Light Absorbing Semiconductors

A new family of highly uniform, cubic-shaped Cu 3 VS x Se 4−x (CVSSe; 0 ≤ x ≤ 4) nanocrystals based on earth-abundant materials with intermediate bandgaps (IB) in the visible range is reported, synthesized via a hot-injection method. The IB transitions and optical band gap of the novel CVSSe nanocrystals are investigated using ultraviolet-visible spectroscopy, revealing tunable band gaps that span the visible and near-infrared regimes. The composition-dependent relationships among the crystal phase, optical band gap, and photoluminescence properties of the novel IB semiconductors with progressive substitution of Se by S are examined in detail. High-resolution transmission electron microscopy and scanning electron microscopy characterization confirm the high crystallinity and uniform size (~19.7 nm × 17.2 nm for Cu 3 VS 4 ) of the cubic-shaped nanocrystals. Density functional theory (DFT) calculations based on virtual crystal approximation support the experimental findings, showing good agreement in lattice parameters and band gaps across the CVSSe series and lending confidence that the targeted phases and compositions have been successfully realized. A current conversion efficiency, i.e., incident photon-to-current efficiency, of 14.7% was achieved with the p-type IB semiconductor Cu 3 VS 4 . These novel p-type IB semiconductor nanocrystals hold promise for enabling thin film solar cells with efficiencies beyond the Shockley–Queisser limit by allowing sub-band-gap photon absorption through intermediate-band transitions, in addition to the conventional direct-band-gap transition.

Cu3VSxSe4−x↗
DOE OSTI2016

Inversion of geothermal heat flux in a thermomechanically coupled nonlinear Stokes ice sheet model

We address the inverse problem of inferring the basal geothermal heat flux from surface velocity observations using a steady-state thermomechanically coupled nonlinear Stokes ice flow model. This is a challenging inverse problem since the map from basal heat flux to surface velocity observables is indirect: the heat flux is a boundary condition for the thermal advection&ndash;diffusion equation, which couples to the nonlinear Stokes ice flow equations; together they determine the surface ice flow velocity. This multiphysics inverse problem is formulated as a nonlinear least-squares optimization problem with a cost functional that includes the data misfit between surface velocity observations and model predictions. A Tikhonov regularization term is added to render the problem well posed. We derive adjoint-based gradient and Hessian expressions for the resulting partial differential equation (PDE)-constrained optimization problem and propose an inexact Newton method for its solution. As a consequence of the Petrov&ndash;Galerkin discretization of the energy equation, we show that discretization and differentiation do not commute; that is, the order in which we discretize the cost functional and differentiate it affects the correctness of the gradient. Using two- and three-dimensional model problems, we study the prospects for and limitations of the inference of the geothermal heat flux field from surface velocity observations. The results show that the reconstruction improves as the noise level in the observations decreases and that short-wavelength variations in the geothermal heat flux are difficult to recover. We analyze the ill-posedness of the inverse problem as a function of the number of observations by examining the spectrum of the Hessian of the cost functional. Motivated by the popularity of operator-split or staggered solvers for forward multiphysics problems &ndash; i.e., those that drop two-way coupling terms to yield a one-way coupled forward Jacobian &ndash; we study the effect on the inversion of a one-way coupling of the adjoint energy and Stokes equations. Here, we show that taking such a one-way coupled approach for the adjoint equations can lead to an incorrect gradient and premature termination of optimization iterations. This is due to loss of a descent direction stemming from inconsistency of the gradient with the contours of the cost functional. Nevertheless, one may still obtain a reasonable approximate inverse solution particularly if important features of the reconstructed solution emerge early in optimization iterations, before the premature termination.

15 GEOTHERMAL ENERGY↗
DOE OSTI2017

Surrogate Models for TREAT Transient Calculations

The Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is currently preparing for resumption of operation after more than 20 years in a long-term standby state. In parallel with preparation for operations and a new transient testing program, the DOE-NE Advanced Modeling and Simulation program (NEAMS) has been supporting the development of three-dimensional transient multi-physics modeling capabilities within the reactor physics application MAMMOTH [1]. Recently, the MAMMOTH reactor physics team has begun development of uncertainty and sensitivity analysis for the TREAT core. This research will be used to support the analysis of reactor operation and experiment planning. Traditional approaches, i.e., Monte Carlo simulations, for such tasks require a large number of model evaluations under both steady state and transient conditions. However, exhaustive sets of sampling runs are simply not practical here since evaluations of each model can take a substantial amount of time. A solution to this problem is to build a surrogate model employing a smaller number of model evaluations. The surrogate model is designed to provide an accurate and fast approximation to the detailed TREAT model. In this manner, the surrogate model can be used in place of the TREAT transient model for uncertainty and sensitivity analysis at a fraction of the computational cost. The high dimensional model representation (HDMR) [2] method is employed here for approximating the responses of interest in terms of functions of lower dimensions. This method has been implemented in RAVEN [3] and all TREAT transient calculations are performed using the multiphysics code MAMMOTH. In addition, a code interface has also been developed in order to couple RAVEN with MAMMOTH. The surrogate model is then tested and compared for the MAMMOTH model of the TREAT startup testing program Transient Test #15 core [4], and its accuracy is measured by its ability to estimate the mean, coefficient of variance, skewness, excess kurtosis and probability density function of the outputs of Transient Test #15 model, as well as root mean square error metric.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Minimizing total tardiness and energy cost by considering layout and scheduling in a flexible job shop

Most sustainable manufacturing studies have discussed scheduling with energy consumption (EC), while the effect of layout on both scheduling and EC can be significant. This paper therefore investigates the interaction between layout and scheduling in a flexible job shop, and shows how considering them together affects EC (energy cost) and a conventional performance measure (tardiness cost). A mixed-integer nonlinear programming is proposed in this study to integrate layout with scheduling, and the objective function of the model is designed to minimize total tardiness and energy cost. The efficacy of the proposed model is evaluated by solving an illustrative case study. The results show that the objective function value can be in average improved by approximately 21% using the integrated model when compared to a non-integrated model.

Ebrahimi, Ahmad↗
DOE OSTI2017

Surrogate Models for TREAT Transient Calculations

The Transient Reactor Test Facility (TREAT) at Idaho National Laboratory (INL) is currently preparing for resumption of operation after more than 20 years in a long-term standby state. In parallel with preparation for operations and a new transient testing program, the DOENE Advanced Modeling and Simulation program (NEAMS) has been supporting the development of three-dimensional transient multi-physics modeling capabilities within the reactor physics application MAMMOTH. Recently, the MAMMOTH reactor physics team has begun development of uncertainty and sensitivity analysis for the TREAT core. This research will be used to support the analysis of reactor operation and experiment planning. Traditional approaches, i.e., Monte Carlo simulations, for such tasks require a large number of model evaluations under both steady state and transient conditions. However, exhaustive sets of sampling runs are simply not practical for TREAT since evaluations of each model can take a substantial amount of time. A solution to this problem is to build a surrogate model employing a smaller number of model evaluations. The surrogate model is designed to provide an accurate and fast approximation to the detailed TREAT model. In this manner, the surrogate model can be used in place of the TREAT transient model for uncertainty and sensitivity analysis at a fraction of the computational cost. The high dimensional model representation (HDMR) method is employed here for approximating the responses of interest in terms of functions of lower dimensions. This method has been implemented in RAVEN and all TREAT transient calculations are performed using the multiphysics code MAMMOTH. In addition, a code interface has also been developed in order to couple RAVEN with MAMMOTH. The surrogate model is then tested and compared for TREAT startup testing program Transient Test no. 15 core, and its accuracy is measured by its ability to estimate the mean, coefficient of variance, skewness, excess kurtosis and probability density function of the outputs of Transient Test no. 15 model, as well as root mean square error metric.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

A new approach to the generalization of Planck’s law of black-body radiation

Highlights: A new approximation approach to generalized Planck’s radiation law has been developed. Average energy of radiation derived using the nonextensive partition function. The spectral energy density and spectral radiance have been computed. The present approach has been compared with approximate schemes and the exact method. Deviations of present approach and AA and FA schemes from exact result computed. -- Abstract: In this study, Planck’s law of black-body radiation has been modified within the framework of nonextensive statistical mechanics. The average energy of radiation has been derived by introducing the nonextensive partition function in the statistical relation of internal energy. The spectral energy density and spectral radiance have also been computed. The derived expression has been compared with the earlier developed approximate schemes (i.e. asymptotic approach and factorization approach) and with the recently obtained exact result. We utilize the exact and approximate Stefan–Boltzmann laws in order to compare with the new approach introduced here.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗