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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Nonequilibrium steady-state thermoelectrics of Kondo-correlated quantum dots

The transport across a Kondo-correlated quantum dot coupled to two leads with independent temperatures and chemical potentials is studied using a controlled nonperturbative, and in this sense numerically exact, treatment based on a hybrid numerical renormalization group combined with time-dependent density matrix renormalization group (NRG-tDMRG). In the Kondo regime, for sufficiently large fixed voltage bias V ≳ T K , with T K the Kondo temperature, we find a peak in the conductance vs the temperature gradient Δ⁢T = T R - T L across left and right lead. Focusing then on zero voltage bias but finite ΔT far beyond linear response, we reveal the dependence of the characteristic zero-bias conductance on the individual lead temperatures. Here, we find that the finite-Δ⁢T data behaves quantitatively similar to linear response with an effective equilibrium temperature derived from the different lead temperatures. The regime of sign changes in the Seebeck coefficient, signaling the presence of Kondo correlations, and its dependence on the individual lead temperatures provide a complete picture of the Kondo regime in the presence of finite-temperature gradients. The results from the zero-bias conductance and Seebeck coefficient studies unveil an approximate “Kondo circle” in the T L /T R plane as the regime within which the Kondo correlations dominate. We also study the heat current and the corresponding heat conductance vs finite Δ⁢T. We provide a polynomial fit for our numerical results for the thermocurrent as a function of the individual lead temperatures, which may be used to fit experimental data in the Kondo regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

One-Particle and Excitonic Band Structure in Cubic Boron Arsenide

Cubic BAs has received recent attention for its large electron and hole mobilities and large thermal conductivity. This is a rare and much desired combination in semiconductor industry: commercial semiconductors typically have high electron mobilities, or hole mobilities, or large thermal conductivities, but not all of them together. Here, in this paper, predictions from an advanced self-consistent many-body perturbative theory are reported and it is shown that with respect to one-particle properties, BAs is strikingly similar to Si. There are some important differences, notably there is an unusually small variation in the valence band masses. With respect to two-particle properties, significant differences with Si appear. The excitonic spectrum for both q = 0 and finite q is reported, and it is shown that while the direct gap in cubic BAs is about 4 eV, dark excitons can be observed down to about ≈1.5 eV, which may play a crucial role in application of BAs in optoelectronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Investigation of nonlinear mechanical behavior of two superfine-grained graphites with DIC assisted disc splitting test

Using standardized uniaxial tensile test specimens is not practical due to the limited volumes in irradiation capsules, molten salt degradation facilities, or oxidation apparatus. The ASTM International Standard Test Method for Tensile Strength Estimate by Disc Compression of Manufactured Graphite (ASTM D8289) was developed to provide a convenient way for estimating tensile strength. Unlike the traditional uniaxial tensile test in ASTM C749 (International Standard Test Method for Tensile Stress–Strain of Carbon and Graphite), which uses dog-bone shaped specimens larger than 12.95 mm × 120.65 mm, the ASTM D8289 standard uses smaller discs with diameters of 6–12.7 mm. A digital image correlation (DIC) system, which uses a full-field noncontact surface displacement measurement technique, was applied along with the ASTM D8289 disc splitting test on IG-110 samples and compared with previous measurements from Mersen 2114 samples. Results confirmed that the DIC technique can measure the surface displacement/strain on these small (Ø6 mm × 3 mm) graphite specimens with good repeatability. However, Mersen 2114 and IG-110 samples exhibited strain discrepancies when DIC measurements were compared with analytical and finite element simulation values. The loading history and strain results also indicated different mechanical behaviors between Mersen 2114 and IG-110, particularly the nonlinear behavior of the IG-110 samples. Good agreement was observed by comparing the splitting tensile strengths of two superfine-grained grades with results from other work. The specimen size effect is discussed when comparing the splitting tensile strength with corresponding uniaxial tensile strength of these two graphite grades.

Lin, Lianshan [ORNL] (ORCID:0000000203399219)↗
DOE OSTI2021

On steady alternate bars forced by a localized asymmetric drag distribution in erodible channels

Studying the effect of different in-stream fluvial turbines siting on river morphodynamics allowed us to witness the onset of a time-averaged, large-scale, alternate distortion of bed elevations, which could not be exclusively related to the turbine rotor blockage. The longitudinal profiles of this two-dimensional bathymetric perturbation resemble those of steady fluvial bars. In this contribution we generalize the problem addressing a spatially impulsive, asymmetric distribution of drag force in the channel cross-section. Furthermore, this is experimentally investigated through the deployment of differently sized grids perpendicular to the flow, and analytically explored as a finite perturbation of an open channel flow over an erodible sediment layer, as described by a coupled flow–sediment shallow water equation. The steady solutions of this fluvial morphodynamic problem, physically represented by alternate bars scaling with the channel width, highlight the importance of the resonant conditions in defining the spatial extent of the bed deformation. The equations further suggest that in very shallow flows any asymmetric obstruction may lead to an upstream propagation of the steady bars, consistent with previous studies on the effects of channel curvature. In broad terms, this study provides the preliminary framework to control the onset of river meandering through imposed finite perturbations of the cross-section. In a more applied sense, it provides a tool to predict non-local scour–deposition patterns associated with the deployment of energy converters or other flow obstructions.

42 ENGINEERING↗
DOE OSTI2020

Bulk and element-specific magnetism of medium-entropy and high-entropy Cantor-Wu alloys

Magnetic Compton scattering, x-ray magnetic circular dichroism spectroscopy, and bulk magnetometry measurements are performed on a set of medium- (NiFeCo and NiFeCoCr) and high-entropy (NiFeCoCrPd and NiFeCoCrMn) Cantor-Wu alloys. The bulk spin momentum densities determined by magnetic Compton scattering are remarkably isotropic, and this is a consequence of the smearing of the electronic structure by disorder scattering of the electron quasiparticles. Nonzero x-ray magnetic circular dichroism signals are observed for every element in every alloy indicating differences in the populations of the majority and minority spin states implying finite magnetic moments. When Cr is included in the solid solution, the Cr spin moment is unambiguously antiparallel to the total magnetic moment, while a vanishingly small magnetic moment is observed for Mn, despite calculations indicating a large moment. Some significant discrepancies are observed between the experimental bulk and surface magnetic moments. Furthermore, despite the lack of quantitative agreement, the element-specific surface magnetic moments seem to be qualitatively reasonable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Emergence of many-body quantum chaos via spontaneous breaking of unitarity

It is suggested that many-body quantum chaos appears as the spontaneous symmetry breaking of unitarity in interacting quantum many-body systems. It has been shown that many-body level statistics, probed by the spectral form factor (SFF) defined as K(η,t)=$\langle$|Tr exp(-ηH+itH)| 2 $\rangle$, is dominated by a diffuson-type mode in a field theory analysis. The key finding of this Letter is that the “unitary” η = 0 case is different from the η → 0 ± limit, with the latter leading to a finite mass of these modes due to interactions. This mass suppresses a rapid exponential ramp in the SFF, which is responsible for the fast emergence of Poisson statistics in the noninteracting case, and gives rise to a nontrivial random matrix structure of many-body levels. The interaction-induced mass in the SFF shares similarities with the dephasing rate in the theory of weak localization and the Lyapunov exponent of the out-of-time-ordered correlators.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Volume extrapolation via eigenvector continuation

Here, we develop an extension of eigenvector continuation (EC) that makes it possible to extrapolate simulations of quantum systems in finite periodic boxes across large ranges of box sizes. The formal justification for this approach, which we call finite-volume eigenvector continuation (FVEC), is provided by matching periodic functions at different box sizes. As concrete FVEC implementation we use a discrete variable representation based on plane-wave states and present several applications calculated within this framework.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Thermalization in the one-dimensional Salerno model lattice

The Salerno model constitutes an intriguing interpolation between the integrable Ablowitz-Ladik (AL) model and the more standard (nonintegrable) discrete nonlinear Schrödinger (DNLS) one. The competition of local on-site nonlinearity and nonlinear dispersion governs the thermalization of this model. Here, we investigate the statistical mechanics of the Salerno one-dimensional lattice model in the nonintegrable case and illustrate the thermalization in the Gibbs regime. As the parameter interpolating between the two limits (from DNLS toward AL) is varied, the region in the space of initial energy and norm densities leading to thermalization expands. The thermalization in the non-Gibbs regime heavily depends on the finite system size; we explore this feature via direct numerical computations for different parametric regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Many-Body Quantum Catalysts for Transforming Between Phases of Matter

A catalyst is a substance that enables otherwise impossible transformations between states of a system, without being consumed in the process. In this work, we apply the notion of catalysts to many-body quantum physics. In particular, we construct catalysts that enable transformations between different symmetry-protected topological (SPT) phases of matter using symmetric finite-depth quantum circuits. We discover a wide variety of catalysts, including GHZ-like states that spontaneously break the symmetry, gapless states with critical correlations, topological orders with symmetry fractionalization, and spin-glass states. These catalysts are all united under a single framework that has close connections to the theory of quantum anomalies, and we use this connection to put strong constraints on possible pure- and mixed-state catalysts. We also show how the catalyst approach leads to new insights into the structure of certain phases of matter, and to new methods to efficiently prepare SPT phases with long-range interactions or projective measurements.

quantum many-body systems↗
DOE OSTI2023

ALESQP: An Augmented Lagrangian Equality-Constrained SQP Method for Optimization with General Constraints

Here we present a new algorithm for infinite-dimensional optimization with general constraints, called ALESQP. In short, ALESQP is an augmented Lagrangian method that penalizes inequality constraints and solves equality-constrained nonlinear optimization subproblems at every iteration. The subproblems are solved using a matrix-free trust-region sequential quadratic programming (SQP) method that takes advantage of iterative, i.e., inexact linear solvers, and is suitable for large-scale applications. A key feature of ALESQP is a constraint decomposition strategy that allows it to exploit problem-specific variable scalings and inner products. We analyze convergence of ALESQP under different assumptions. We show that strong accumulation points are stationary. Consequently, in finite dimensions ALESQP converges to a stationary point. In infinite dimensions we establish that weak accumulation points are feasible in many practical situations. Under additional assumptions we show that weak accumulation points are stationary. We present several infinite-dimensional examples where ALESQP shows remarkable discretization-independent performance in all of its iterative components, requiring a modest number of iterations to meet constraint tolerances at the level of machine precision. Also, we demonstrate a fully matrix-free solution of an infinite-dimensional problem with nonlinear inequality constraints.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Prompt Detection of Fast Optical Bursts with the Vera C. Rubin Observatory

Abstract The transient optical sky has remained largely unexplored on very short timescales. While there have been some experiments searching for optical transients from minutes to years, none have had the capability to distinguish millisecond fast optical bursts (FOBs). Such very fast transients could be the optical counterparts of fast radio bursts, the prompt emission from γ -ray bursts, or other previously unknown phenomena. Here, we investigate a novel approach to the serendipitous detection of FOBs, which relies on searching for anomalous spatial images. In particular, due to their short duration, the seeing-distorted images of FOBs should look characteristically different than those of steady sources in a standard optical exposure of finite duration. We apply this idea to simulated observations with the Vera C. Rubin Observatory, produced by tracing individual photons through a turbulent atmosphere, and down through the optics and camera of the Rubin telescope. We compare these simulated images to steady-source star simulations in 15 s integrations, the nominal Rubin exposure time. We report the classification accuracy results of a neural network classifier for distinguishing FOBs from steady sources. From this classifier, we derive constraints in duration–intensity parameter space for unambiguously identifying FOBs in Rubin observations. We conclude with estimates of the total number of detections of FOB counterparts to FRBs expected during the 10 yr Rubin Legacy Survey of Space and Time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A Practical Analysis Framework for Assessment of Printed Circuit Heat Exchangers in High-Temperature Nuclear Service

Abstract Printed circuit heat exchangers (PCHEs) have high thermal efficiency because of the numerous minuscule channels. These minuscule channels result in a high thermal exchange area per unit volume, making PCHE a top contender for an intermediate heat exchanger (IHX) in high-temperature reactors. Thousands of minuscule channels make finite element analysis of the PCHE computationally infeasible. A two-dimensional analysis is usually performed for the PCHE core, which cannot simulate the local channel level responses reasonably because of the absence of global constraint influence. At present, there is no analysis technique available in the ASME Code or literature that is computationally efficient and suitable for engineers to estimate PCHE local responses. A novel but practical two-step analysis framework is proposed for performing PCHE analysis. In the first step, the channeled core is replaced by orthotropic solids with similar stiffness to simulate the global thermomechanical elastic responses of the PCHE. In the second step, local submodel analysis with detailed channel geometry and loading is performed using the elastic-perfectly plastic (EPP) material model. The proposed two-step analysis technique provides a unique capability to estimate the channel corner responses to be used for PCHE performance assessment. This study first developed a methodology for calculating the elastic orthotropic properties of the PCHE core. Next, the two-step analysis is performed for a realistic size PCHE core, and different issues observed in the results are scrutinized and resolved. Finally, a practical finite element analysis framework for PCHEs in high-temperature nuclear service is recommended.

Engineering↗
DOE OSTI2022

Controlling superconductivity of CeIrIn 5 microstructures by substrate selection

Superconductor/metal interfaces are usually fabricated in heterostructures that join these dissimilar materials. A conceptually different approach has recently exploited the strain sensitivity of heavy-fermion superconductors, selectively transforming regions of the crystal into the metallic state by strain gradients. The strain is generated by differential thermal contraction between the sample and the substrate. Here, we present an improved finite-element model that reliably predicts the superconducting transition temperature in CeIrIn 5 even in complex structures. Different substrates are employed to tailor the strain field into the desired shapes. Using this approach, both highly complex and strained as well as strain-free microstructures are fabricated to validate the model. This enables a high degree of control over the microscopic strain fields and forms the basis for more advanced structuring of superconductors as in Josephson junctions yet also finds natural use cases in any material class in which a modulation of the physical properties on a chip is desirable.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A new coupled multiphase flow–finite strain deformation–fault slip framework for induced seismicity

Production of hydrocarbons and water from subsurface reservoirs are known to cause permanent deformation of the reservoir and seismicity along faults both of which are detrimental to sustainable development of natural resources. Most of the prior studies on understanding fluid flow-induced plasticity and seismicity have focused on one or the other phenomenon due to the numerical difficulty associated with simultaneous modeling of the two failure phenomena because stress and deformation evolve non-linearly in both plasticity and seismicity. However, in reservoirs undergoing long-term production, plastic failure can alter the stress paths of points on a fault such that the onset, location, and magnitude of actual seismic events can no longer be predicted by a poroelastic simulation due to inaccurate stress and deformation history. We present a computational framework for coupled multiphase flow, finite strain poroplastic deformation, and dynamic fault slip and use it to understand the impact of plastic deformation on the onset, location, and magnitude of induced fault slip events. We evaluate the impact of plasticity on reservoir pressure, deformation, induced stress, and fault slip by comparing infinitesimal strain elastic and finite strain poro-elastoplastic models. For real-world applications, we consider different scenarios where the reservoir is either mechanically weaker or stronger than the caprock. We analyze the stress evolution as a function of the change in reservoir pressure to understand the role of contrast in reservoir and caprock elastic moduli on geomechanical stability. The results show that the poroplastic reservoir exhibits larger vertical deformation and delayed slip than the poroelastic reservoir after the same amount of oil production. For the same amount of pressure drop, a reservoir with a smaller modulus than the caprock displays a larger vertical displacement and an earlier onset of both plastic failure and fault slip. For a reservoir with a larger modulus than the caprock, vertical displacement is larger on the reservoir top boundary and smaller on the ground surface, and a higher pressure drop is needed to induce plastic failure and fault slip.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Radiative and continuum dampings of reversed shear Alfvén eigenmodes and perturbative analysis limitations for tokamaks

A careful theoretical analysis of the excitation of Alfvén eigenmodes (AEs), such as TAE (toroidicity-induced AE) and RSAE (reversed shear AE), by superalfvenic energetic particles is required for reliable predictions of energetic ion relaxation in present day fusion experiments. This includes the evaluation of different AE damping mechanisms including radiative and continuum dampings which are the focus of this study. A recent comprehensive benchmark of different eigenmode solvers including gyrokinetic, gyrofluid and hybrid magenetohydrodynamics (MHD) has shown that employed models may have deficiencies when addressing some of them (Taimourzadeh et al., Nucl. Fusion, vol. 59, 2019, 066006). Here, in this paper, we are studying the radiative and continuum dampings of RSAEs in details which were missing in hybrid NOVA/NOVA-C calculations to prepare a NOVA-C package with a substantial upgrade. Both dampings require the finite Larmor radius (FLR) corrections to AE mode structures to be accounted for. Accurately calculating different damping rates and understanding their parametric dependencies, we resolve the limitation coming out of the perturbative approach. In particular, here, the radiative damping is included perturbatively, whereas the continuum damping is computed non-perturbatively. Our comparison leads to the conclusion that the non-perturbative treatment of the unstable RSAE modes is needed to find the agreement with the gyrokinetic calculations. We expect that the RSAE mode structure modification plays a dominant role in determining the RSAE stability.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Magnus induced diode effect for skyrmions in channels with periodic potentials

Using a particle based model, we investigate the skyrmion dynamical behavior in a channel where the upper wall contains divots of one depth and the lower wall contains divots of a different depth. Under an applied driving force, skyrmions in the channels move with a finite skyrmion Hall angle that deflects them toward the upper wall for -x direction driving and the lower wall for +x direction driving. When the upper divots have zero height, the skyrmions are deflected against the flat upper wall for -x direction driving and the skyrmion velocity depends linearly on the drive. For +x direction driving, the skyrmions are pushed against the lower divots and become trapped, giving reduced velocities and a nonlinear velocity-force response. When there are shallow divots on the upper wall and deep divots on the lower wall, skyrmions get trapped for both driving directions; however, due to the divot depth difference, skyrmions move more easily under -x direction driving, and become strongly trapped for +x direction driving. Further, the preferred -x direction motion produces what we call a Magnus diode effect since it vanishes in the limit of zero Magnus force, unlike the diode effects observed for asymmetric sawtooth potentials. We show that the transport curves can exhibit a series of jumps or dips, negative differential conductivity, and reentrant pinning due to collective trapping events. We also discuss how our results relate to recent continuum modeling on a similar skyrmion diode system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Robust finite-temperature many-body scarring on a quantum computer

Mechanisms for suppressing thermalization in disorder-free many-body systems, such as Hilbert space fragmentation and quantum many-body scars, have recently attracted much interest in foundations of quantum statistical physics and potential quantum information processing applications. However, their sensitivity to realistic effects such as finite temperature remains largely unexplored. Here, we have utilized IBM's Kolkata quantum processor to demonstrate an unexpected robustness of quantum many-body scars at finite temperatures when the system is prepared in a thermal Gibbs ensemble. We identify such robustness in the PXP model, which describes quantum many-body scars in experimental systems of Rydberg atom arrays and ultracold atoms in tilted Bose-Hubbard optical lattices. By contrast, other theoretical models which host exact quantum many-body scars are found to lack such robustness and their scarring properties quickly decay with temperature. Our study sheds light on the important differences between scarred models in terms of their algebraic structures, which impacts their resilience to finite temperature. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗