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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

On large-scale dynamos with stable stratification and the application to stellar radiative zones

Our understanding of large-scale magnetic fields in stellar radiative zones remains fragmented and incomplete. Such magnetic fields, which must be produced by some form of dynamo mechanism, are thought to dominate angular-momentum transport, making them crucial to stellar evolution. A major difficulty is the effect of stable stratification, which generally suppresses dynamo action. We explore the effects of stable stratification on mean-field dynamo theory with a particular focus on a non-helical large-scale dynamo (LSD) mechanism known as the magnetic shear-current effect. We find that the mechanism is robust to increasing stable stratification as long as the original requirements for its operation are met: a source of shear and non-helical magnetic fluctuations (e.g. from a small-scale dynamo). Both are plausibly sourced in the presence of differential rotation. Our idealized direct numerical simulations, supported by mean-field theory, demonstrate the generation of near equipartition large-scale toroidal fields. Additionally, a scan over magnetic Reynolds number shows no change in the growth or saturation of the LSD, providing good numerical evidence of a dynamo mechanism resilient to catastrophic quenching, which has been an issue for helical dynamos. These properties – the absence of catastrophic quenching and robustness to stable stratification – make the mechanism a plausible candidate for generating in situ large-scale magnetic fields in stellar radiative zones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

One-dimensionality signature in optical conductivity of heavy-fermion CeIr 3 B 2

In low dimensions, the combined effects of interactions and quantum fluctuations can lead to dramatically new physics distinct from that existing in higher dimensions. Here, we investigate the electronic and optical properties of CeIr 3 ⁢B 2 , a quasione-dimensional (1D) Kondo lattice system, using ab initio calculations. The Ce atoms in the hexagonal crystal structure form 1D chains along the c axis, with extremely short Ce-Ce distances. The quasi-1D nature of the crystal structure is well reflected in its electronic structure. Extremely flat bands emerge within the ab plane of the Brillouin zone, yielding sharp optical transitions in the corresponding optical conductivity. Further, our calculations indicate that these prominent peaks in the optical conductivity provide a clear signature of quasi-1D heavy fermion systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Momentum-resolved analysis of condensate dynamic and Higgs oscillations in quenched superconductors with time-resolved ARPES

Higgs oscillations in nonequilibrium superconductors provide a unique tool to obtain information about the underlying order parameter. Several properties like the absolute value, existence of multiple gaps, and the symmetry of the order parameter can be encoded in the Higgs oscillation spectrum. Studying Higgs oscillations with time-resolved angle-resolved photoemission spectroscopy (ARPES) has the advantage over optical measurements that a momentum-resolved analysis of the condensate dynamic is possible. In this paper, we investigate the time-resolved spectral function measured in ARPES for different quench protocols. We find that analyzing amplitude oscillations of the ARPES intensity in the whole Brillouin zone allows to understand how the condensate dynamic contributes to the emerging of collective Higgs oscillations. Furthermore, by evaluating the phase of these oscillations, the symmetry deformation dynamic of the condensate can be revealed, which gives insight about the ground state symmetry of the system. With such an analysis, time-resolved ARPES experiments might be used in the future as a powerful tool in the field of Higgs spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symmetry-projected spin-AGP methods applied to spin systems

Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto space group symmetry as well as complex conjugation, spin-flip, and time-reversal symmetries. The method is benchmarked on the 1D XXZ model and the 2D J 1 − J 2 model with square and triangular lattices. Our results indicate that symmetry projection methods provide a powerful tool for frustrated spin systems.

Antisymmetrized geminal power↗
DOE OSTI2026

Radiation-induced segregation in dilute Fe–Cr: A rate-theory framework for the Cr enrichment–depletion transition at the grain boundary

Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe–Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing Cr segregation remain incompletely understood. Here, in this study, we present a physics-based rate-theory model parameterized using self-consistent mean field theory-based Onsager transport coefficients to investigate RIS at the grain boundary in dilute Fe-(0.1 at. %) Cr. Under equal production rates of vacancies and self-interstitial atoms (SIA), and their equal absorption rates by bulk dislocations, the model simulates the experimentally observed transition from Cr enrichment at low temperatures to depletion at higher temperatures. Under these unbiased conditions, systematic investigation reveals that while temperature-dependent transport properties dictate the segregation direction, dose rate, grain size, and dislocation density only influence the magnitude and spatial extent of Cr segregation. However, under more realistic conditions of preferential vacancy production within damage cascade and/or preferential SIA absorption by bulk dislocations, the enrichment-to-depletion transition shifts to lower temperatures. Our findings demonstrate that RIS predictions based solely on transport coefficients are valid only under symmetric point defect flux conditions, and that biases in defect production and absorption must be considered for accurate predictions. This work provides a mechanistic framework for understanding RIS in ferritic alloys and informs alloy design for advanced nuclear systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

On the shear-current effect: toward understanding why theories and simulations have mutually and separately conflicted

ABSTRACT The shear-current effect (SCE) of mean-field dynamo theory refers to the combination of a shear flow and a turbulent coefficient β21 with a favourable negative sign for exponential mean-field growth, rather than positive for diffusion. There have been long-standing disagreements among theoretical calculations and comparisons of theory with numerical experiments as to the sign of kinetic ($\beta ^u_{21}$) and magnetic ($\beta ^b_{21}$) contributions. To resolve these discrepancies, we combine an analytical approach with simulations, and show that unlike $\beta ^b_{21}$, the kinetic SCE $\beta ^u_{21}$ has a strong dependence on the kinetic energy spectral index and can transit from positive to negative values at $\mathcal {O}(10)$ Reynolds numbers if the spectrum is not too steep. Conversely, $\beta ^b_{21}$ is always negative regardless of the spectral index and Reynolds numbers. For very steep energy spectra, the positive $\beta ^u_{21}$ can dominate even at energy equipartition urms ≃ brms, resulting in a positive total β21 even though $\beta ^b_{21}\lt 0$. Our findings bridge the gap between the seemingly contradictory results from the second-order-correlation approximation versus the spectral-τ closure, for which opposite signs for $\beta ^u_{21}$ have been reported, with the same sign for $\beta ^b_{21}\lt 0$. The results also offer an explanation for the simulations that find $\beta ^u_{21}\gt 0$ and an inconclusive overall sign of β21 for $\mathcal {O}(10)$ Reynolds numbers. The transient behaviour of $\beta ^u_{21}$ is demonstrated using the kinematic test-field method. We compute dynamo growth rates for cases with or without rotation, and discuss opportunities for further work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure

We show that the Berry force as computed by an approximate, mean-field electronic structure can be meaningful if properly interpreted. In particular, for a model Hamiltonian representing a molecular system with an even number of electrons interacting via a two-body (Hubbard) interaction and a spin–orbit coupling, we show that a meaningful nonzero Berry force emerges whenever there is spin unrestriction—even though the Hamiltonian is real-valued and formally the on-diagonal single-surface Berry force must be zero. Moreover, if properly applied, this mean-field Berry force yields roughly the correct asymptotic motion for scattering through an avoided crossing. That being said, within the context of a ground-state calculation, several nuances do arise as far interpreting the Berry force correctly, and as a practical matter, the Berry force diverges near the Coulson–Fischer point (which can lead to numerical instabilities). Here, we do not address magnetic fields here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Diffusion Behavior of Oversized Fission Products in bcc Fe Cladding: A First-Principles Study

Fuel-Cladding Chemical Interaction (FCCI) poses significant challenges in nuclear reactors, where fission products from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of oversized fission products, Pr, Nd, Ce, and La, within bcc Fe cladding using density functional theory (DFT), nudged elastic band (NEB) method, and self-consistent mean field (SCMF) theory. Our results reveal significant long-range vacancy binding energies, particularly up to the 6th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The NEB calculations indicate significant high barriers for the dissociation of 1nn vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products was derived in Arrhenius form. The significant trapping effect of vacancies by a very dilute amount of fission products reduces vacancy mobility, leading to an oversaturation of point defects, void nucleation, and swelling. These are critical issues for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. This study provides essential insights for developing advanced cladding materials and design strategies to mitigate FCCI, ultimately enhancing nuclear reactor safety and performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Mass enhancement in 3 d and s - p perovskites from symmetry breaking

In some d-electron oxides, the measured effective mass m* exptl has long been known to be significantly larger than the model effective mass m* model deduced from mean-field band theory, i.e., m* exptl =βm* model , where β>1 is the “mass-enhancement” or “mass-renormalization” factor. Previous applications of density functional theory (DFT), based on a symmetry-restricted structure with the smallest number of possible magnetic, orbital, and structural degrees of freedom, missed such mass enhancement. This fact has been taken as evidence of strong electronic correlation, often described via the symmetry-restricted dynamic mean-field approach of the many-body theory, being the exclusive enabling physics. This paper uses instead a static density functional approach that does not restrict positional or spin degrees of freedom (symmetry-broken structures). This approach analyzes the contributions of different symmetry-broken modalities to mass enhancement for a few nominally highly correlated d-electron perovskites as well as the nominally uncorrelated, closed-shell s-p bonding perovskites. It shows that the energy-lowering symmetry-broken spin effects (e.g., nonzero local moment in the paramagnetic phase) and structural effects (e.g., atomic displacement) as described in mean-field DFT already manifest mass enhancement for both electrons and holes in a range of d-electron perovskites SrVO 3 , SrTiO 3 , BaTiO 3 , and LaMnO 3 , as well as p-electron perovskites CsPbI 3 and SrBiO 3 , including both metals (SrVO 3 ) and insulators (the rest). This is revealed only when enlarged unit cells of the same parent global symmetry, which are large enough to allow for symmetry-breaking distortions and concomitant variations in spin order, are explored for their ability to lower the total energy. Positional symmetry breaking that leads to mass enhancement includes octahedral rotation in halide perovskites such as CsPbI 3 , Jahn-Teller-like Q${+}\atop{2}$ distortion in LaMnO 3 , and bond disproportionation in SrBiO 3 , while magnetic symmetry breaking resulting in mass enhancement includes the formation of a distribution of local moments in SrVO3 that averages to zero in the paramagnetic phase. Not all symmetry breaking leads to significant mass enhancement, e.g., the rather small octahedral rotations in the nearly perfectly cubic SrTiO 3 cause negligible mass enhancement, as do the paraelectric displacements in BaTiO 3 . In principle, by ergodicity, the two descriptions, i.e., the symmetry-restricted dynamic approach with a single time-fluctuating magnetic moment and the symmetry-broken mean-field approach with a static distribution of spatially fluctuated local moments, are not mutually exclusive but are a choice of representation and consequently, a choice of computational efficiency. In approximate implementations, the symmetry-broken mean-field approach appears to remove much of what was strong correlation in dynamically correlated symmetry-restricted solutions, leaving smaller (“weak”) residual correlation with respect to the exact solution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Measurement-induced purification in large- N hybrid Brownian circuits

Competition between unitary dynamics that scrambles quantum information nonlocally and local measurements that probe and collapse the quantum state can result in a measurement-induced entanglement phase transition. Here we study this phenomenon in an analytically tractable all-to-all Brownian hybrid circuit model composed of qubits. The system is initially entangled with an equal sized reference, and the subsequent hybrid system dynamics either partially preserves or totally destroys this entanglement depending on the measurement rate. Our approach can access a variety of entropic observables which are distinguished by the averaging procedure, and for concreteness we focus on a particular purity quantity for which the averaging is particularly simple. We represent the purity as a path integral coupling four replicas with twisted boundary conditions. Saddle-point analysis reveals a second-order phase transition corresponding to replica permutation symmetry breaking below a critical measurement rate. The transition is mean-field-like and we characterize the critical properties near the transition in terms of a simple Ising field theory in 0 + 1 dimensions. In addition to studying the purity of the entire system, we study subsystem purities and relate these results to manifestations of quantum error correction in the model. Here, we also comment on the experimental feasibility for simulating this averaged purity, and corroborate our results with exact diagonalization for modest system sizes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Bayes goes fast: Uncertainty quantification for a covariant energy density functional emulated by the reduced basis method

A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the calibration is enabled by the emulation of the high-fidelity model through the implementation of a reduced basis method (RBM)—a set of dimensionality reduction techniques that can speed up demanding calculations involving partial differential equations by several orders of magnitude. The RBM emulator we build—using only 100 evaluations of the high-fidelity model—is able to accurately reproduce the model calculations in tens of milliseconds on a personal computer, an increase in speed of nearly a factor of 3,300 when compared to the original solver. Besides the analysis of the posterior distribution of parameters, we present model calculations for masses and radii with properly estimated uncertainties. We also analyze the model correlation between the slope of the symmetry energy L and the neutron skin of 48 Ca and 208 Pb. The straightforward implementation and outstanding performance of the RBM makes it an ideal tool for assisting the nuclear theory community in providing reliable estimates with properly quantified uncertainties of physical observables. Such uncertainty quantification tools will become essential given the expected abundance of data from the recently inaugurated and future experimental and observational facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Coexistence of antiferromagnetism and topological superconductivity on the honeycomb lattice Hubbard model

In this report, motivated by the recent numerical simulations for doped t-J model on the honeycomb lattice, we study superconductivity of singlet and triplet pairing on the honeycomb lattice Hubbard model. We show that a superconducting state with coexisting spin-singlet and spin-triplet pairings is induced by the antiferromagnetic order near half filling. The superconducting state we obtain has a topological phase transition that separates a topologically trivial state and a nontrivial state with Chern number two. Possible experimental realization of such a topological superconductivity is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantal diffusion approach for multinucleon transfer processes in the 58,64 Ni + 208 Pb reactions: Toward the production of unknown neutron-rich nuclei

In recent years, substantial efforts have been made for the study of multinucleon transfer reactions at energies around the Coulomb barrier both experimentally and theoretically, aiming at the production of unknown neutron-rich heavy nuclei. It is crucial to provide reliable theoretical predictions based on microscopic theories with sufficient predictive power. Purpose: This article aims to clarify the applicability of the quantal diffusion approach based on the stochastic mean-field (SMF) theory for multinucleon transfer processes. Isotope production cross sections are evaluated for the reactions of 64 Ni + 208 Pb at E c.m. = 268 MeV and 58 Ni + 208 Pb at E c.m. = 270 MeV and are compared with available experimental data. Methods: Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are carried out for a range of initial orbital angular momenta with Skyrme SLy4d functional. Quantal diffusion equations, derived based on the SMF theory, for variances and covariance of neutron and proton numbers of reaction products are solved, with microscopic drift and diffusion coefficients obtained from time evolution of occupied single-particle orbitals in TDHF. Secondary de-excitation processes, both particle evaporation and fission, are simulated by a statistical compound-nucleus de-excitation model, gemini++. Dynamics of a fast isospin equilibration process followed by a slow drift toward the mass symmetry are commonly observed, as expected. Various reaction outcomes are evaluated, including average mass and charge numbers of reaction products, total kinetic energy loss (TKEL), scattering angle, contact time, and production cross sections for primary and secondary products. By comparing with the experimental data, we find that SMF and TDHF quantitatively reproduce experimental data for few-nucleon-transfer channels around the average values. In contrast, for many-nucleon-transfer channels, we find that the SMF approach provides much better description of the experimentally measured isotopic distributions. The results underline the importance of beyond-mean-field effects, especially one-body (mean-field) fluctuations and correlations, in describing multinucleon transfer processes. Moreover, through a combined analysis of SMF with a statistical model, gemini++, we find a significant contribution of transfer-induced fission, which is consistent with the experimental observation. In some cases, the SMF approach overestimates the isotopic width, requiring further improvements of the theoretical description. Possible ways to improve the description are discussed. The SMF approach is designed to describe the quantum many-body problem according to an ensemble of mean-field trajectories, taking into account part of many-body correlations in the description. As it requires feasible computational costs comparable to the ordinary TDHF approach, together with further model improvements, it will be a promising tool in the search for optimal reaction conditions to produce yet-unknown neutron-rich heavy nuclei through the multinucleon transfer reaction.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗