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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effect of different grain boundary diffusion alloys on magnetic properties of Dy-free sintered NdFeB magnet

Dy-free sintered magnets were fabricated by blending Neo powder with different grain boundary diffusion alloy powders. Cu, CeAl and CeAlCu have a negative effect on H cj of magnets, while PrAlCu and AlCuGa have a positive effect. The PrAlCu-added magnet achieves the best magnetic properties among all magnets with the additions of different diffusion alloys. With increasing PrAlCu from 0-10 wt.%, H cj of the magnets gradually increases from the original 14.5 kOe to 19.2 kOe. The magnet with 7.5 wt.% PrAlCu obtains a H cj of 18 kOe and (BH) max of 39.1 MGOe. It is found that Pr and Cu in PrAlCu alloy is mainly distributed at grain boundary and triple junctions, leading to a reduced coupling among grains, thus an enhanced H cj . Here, the grain boundary engineering by adding an appropriate alloy is an effective method to improve H cj of Dy-free NdFeB magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of elasticity of wall on diffusion in nano channel

Confining walls of nano channel are taken to be elastic to study their effect on the diffusion coefficient of fluid flowing through the channel. The wall is elastic to the extent that it responses to molecular pressure exerted by fluid. The model to study diffusion is based on microscopic considerations. Results obtained for fluid confining to 20 atomic diameter width contrasted with results obtained by considering rigid and smooth wall. The effect of roughness of wall on diffusion can be compensated by the elastic property of wall.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quenching and anisotropy of hydromagnetic turbulent transport

Hydromagnetic turbulence affects the evolution of large-scale magnetic fields through mean-field effects like turbulent diffusion and the α effect. For stronger fields, these effects are usually suppressed or quenched, and additional anisotropies are introduced. Using different variants of the test-field method, we determine the quenching of the turbulent transport coefficients for the forced Roberts flow, isotropically forced non-helical turbulence, and rotating thermal convection. We see significant quenching only when the mean magnetic field is larger than the equipartition value of the turbulence. Expressing the magnetic field in terms of the equipartition value of the quenched flows, we obtain for the quenching exponents of the turbulent magnetic diffusivity about 1.3, 1.1, and 1.3 for Roberts flow, forced turbulence, and convection, respectively. However, when the magnetic field is expressed in terms of the equipartition value of the unquenched flows, these quenching exponents become about 4, 1.5, and 2.3, respectively. For the α effect, the exponent is about 1.3 for the Roberts flow and 2 for convection in the first case, but 4 and 3, respectively, in the second. In convection, the quenching of turbulent pumping follows the same power law as turbulent diffusion, while for the coefficient describing the Ω×J effect nearly the same quenching exponent is obtained as for α. For forced turbulence, turbulent diffusion proportional to the second derivative along the mean magnetic field is quenched much less, especially for larger values of the magnetic Reynolds number. However, we find that in corresponding axisymmetric mean-field dynamos with dominant toroidal field the quenched diffusion coefficients are the same for the poloidal and toroidal field constituents.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Water-lubricated intercalation in V2O5·nH2O for high-capacity and high-rate aqueous rechargeable zinc batteries

Co-intercalation is an effective approach to tune the diffusion coefficient with which cations insert into the electrodes for energy storage devices. By applying this concept in aqueous Zn batteries, a prospective system for stationary energy storage, we demonstrate the critical role of structural H2O on Zn2+ intercalation into bilayer V2O5·nH2O. The H2O solvation of Zn2+ largely reduces its effective charge and thus electrostatic interaction with the V2O5 framework, evidently promoting the diffusion of solvated Zn2+. Benefited from the ‘lubricating’ effect, the aqueous Zn battery shows a specific energy of ~ 305 Wh kg-1 (based on cathode), comparable to those of LiCoO2//Graphite batteries. Meanwhile, it can maintain an energy density of 199 Wh kg-1 at a high power density of 24 kW kg-1 with a capacity retention of 88% after 900 cycles, making it a promising candidate for high-performance, low-cost, safe and environmentally friendly energy storage device.

Yan, Mengyu↗
DOE OSTI2021

Effective field theory of stochastic diffusion from gravity

Planar black holes in AdS have long-lived quasinormal modes which capture the physics of charge and momentum diffusion in the dual field theory. How should we characterize the effective dynamics of a probe system coupled to the conserved currents of the dual field theory? Specifically, how would such a probe record the long-lived memory of the black hole and its Hawking fluctuations? We address this question by exhibiting a universal gauge invariant framework which captures the physics of stochastic diffusion in holography: a designer scalar with a gravitational coupling governed by a single parameter, the Markovianity index. We argue that the physics of gauge and gravitational perturbations of a planar Schwarzschild-AdS black hole can be efficiently captured by such designer scalars. We demonstrate that this framework allows one to decouple, at the quadratic order, the long-lived quasinormal and Hawking modes from the short-lived ones. It furthermore provides a template for analyzing fluctuating open quantum field theories with memory. In particular, we use this set-up to analyze the diffusive Hawking photons and gravitons about a planar Schwarzschild-AdS black hole and derive the quadratic effective action that governs fluctuating hydrodynamics of the dual CFT. Along the way we also derive results relevant for probes of hyperscaling violating backgrounds at finite temperature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Role of Anisotropy on the Self-Organization of Gas Bubble Superlattice

Self-organization of nanoscale void/gas bubble superlattices has been widely observed in irradiation experiments however yet to be well understood. The recent discovery of incoherent face-centered-cubic (fcc) Xe bubble lattice in body-centered-cubic (bcc) UMo challenges the widely accepted coherency between superlattices and matrices. A complete mechanistic understanding of bubble lattice self-organization may have a large impact to materials science and nuclear energy advancement, and is the objective of this project. The knowledge obtained through a coherent integration of experimental and computational approach will advance the current understanding of self-organization mechanisms of nanostructures under irradiation. To realize this goal, two appealing self-organization mechanisms previously proposed in open literatures have been identified: anisotropic elastic interaction between voids and kinetic anisotropy such as one-dimensional (1D) self-interstitial atoms (SIA) diffusion. For the first year, the focus is on the effect 1D diffusion using bcc Mo and W, with the former being elastically anisotropic while the latter isotropic. Efforts have been made to investigate the fundamental interaction between inert gas and metal matrices, the mechanism for void/bubble superlattice formation and their stabilities under irradiation and annealing, and the experimental conditions for bubble superlattice formation and evolution, and to establish advanced characterization techniques for bubble superlattice.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bulk and surface diffusion of neodymium in alpha-uranium: Ab initio calculations and kinetic Monte Carlo simulations

A fundamental understanding of lanthanide transport in metallic fuels is critical for high fidelity modeling of the fuel-cladding chemical interaction (FCCI) phenomenon, which can lead to the formation of brittle intermetallic compounds and premature failure of the cladding. Here we report a combined ab initio density functional theory (DFT) and kinetic Monte Carlo (KMC) study of the bulk diffusivity of Nd in α-U, fully taking into account the effect of radiation enhanced diffusion. In this work, the vacancy mechanism is considered to be the dominant mechanism for the bulk diffusion of Nd since a Nd interstitial is found to be intrinsically unstable in α-U. The surface diffusivity of a Nd adatom on α-U (001) surface has been further predicted using KMC simulations parameterized by DFT calculations. The present study suggests that Nd transport via the surface diffusion mechanism can be many orders of magnitude faster than bulk diffusion. Furthermore, the results from the present lower length scale study can be used to inform mesoscale phase-field simulations to determine the effective diffusion coefficient of Nd through α-U with a porous microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Diffuse ionized gas and its effects on nebular metallicity estimates of star-forming galaxies

ABSTRACT We investigate the impact of the diffuse ionized gas (DIG) on abundance determinations in star-forming (SF) galaxies. The DIG is characterized using the H α equivalent width (WH α). From a set of 1 409 SF galaxies from the Mapping Nearby Galaxies at APO (MaNGA) survey, we calculate the fractional contribution of the DIG to several emission lines using high-S/N data from SF spaxels (instead of using noisy emission-lines in DIG-dominated spaxels). Our method is applicable to spectra with observed WH α ≳ 10 Å (which are not dominated by DIG emission). Since the DIG contribution depends on galactocentric distance, we provide DIG-correction formulae for both entire galaxies and single aperture spectra. Applying those to a sample of $\, \gt 90\, 000$ SF galaxies from the Sloan Digital Sky Survey, we find the following. (1) The effect of the DIG on strong-line abundances depends on the index used. It is negligible for the ([O iii]/H β)/([N ii]/H α) index, but reaches ∼0.1 dex at the high-metallicity end for [N ii]/H α. (2) This result is based on the ∼kpc MaNGA resolution, so the real effect of the DIG is likely greater. (3) We revisit the mass–metallicity–star formation rate (SFR) relation by correcting for the DIG contribution in both abundances and SFR. The effect of DIG removal is more prominent at higher stellar masses. Using the [N ii]/Hα index, O/H increases with SFR at high stellar mass, contrary to previous claims.

Vale Asari, N.↗
DOE OSTI2015

ANALYSIS OF MAGNETOROTATIONAL INSTABILITY WITH THE EFFECT OF COSMIC-RAY DIFFUSION

We present the results obtained from the linear stability analysis and 2.5 dimensional magnetohydrodynamic (MHD) simulations of magnetorotational instability (MRI), including the effects of cosmic rays (CRs). We took into account the CR diffusion along the magnetic field but neglected the cross-field-line diffusion. Two models are considered in this paper: the shearing box model and differentially rotating cylinder model. We studied how MRI is affected by the initial CR pressure (i.e., energy) distribution. In the shearing box model, the initial state is uniform distribution. Linear analysis shows that the growth rate of MRI does not depend on the value of the CR diffusion coefficient. In the differentially rotating cylinder model, the initial state is a constant angular momentum polytropic disk threaded by a weak uniform vertical magnetic field. Linear analysis shows that the growth rate of MRI becomes larger if the CR diffusion coefficient is larger. Both results are confirmed by MHD simulations. The MHD simulation results show that the outward movement of matter by the growth of MRI is not impeded by the CR pressure gradient, and the centrifugal force that acts on the concentrated matter becomes larger. Consequently, the growth rate of MRI is increased. On the other hand, if the initial CR pressure is uniform, then the growth rate of the MRI barely depends on the value of the CR diffusion coefficient.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Remarks on the thesis of Aitor Bengoechea Fernández: Generalization of Doppler effect processing using S(α,β) thermal diffusion laws

The thesis titled “Generalization of Doppler effect processing using S(α,β) thermal diffusion laws” addresses a critical gap in the modeling of neutron scattering phenomena in nuclear materials, particularly where crystal lattice effects intersect with low-energy resonances. Conducted within the Doctoral School ED 352 at Aix-Marseille Université and hosted at CEA Cadarache, the research presents a theoretical and numerical framework for extending the applicability of Thermal Scattering Laws (TSLs) using higher-order correlation functions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Development of physics-consistent conditional diffusion model to overcome data scarcity in critical heat flux

Deep generative modeling provides a powerful pathway to overcome data scarcity in energy-related applications where experimental data are often limited. By learning the underlying probability distribution of the training dataset, deep generative models, such as the diffusion model, can generate high-fidelity synthetic samples that statistically resemble the training data. Such synthetic data generation can significantly enrich the size and diversity of the available training data, and more importantly, improve the robustness of downstream machine learning models in predictive tasks. The objective of this paper is to investigate the effectiveness of diffusion models for overcoming data scarcity in nuclear energy applications. By leveraging a public dataset on critical heat flux which covers a wide range of commercial nuclear reactor operational conditions, we developed a diffusion model that can generate an arbitrary amount of synthetic samples. Since a vanilla diffusion model can only generate samples randomly, we also developed a conditional diffusion model capable of generating targeted critical heat flux data under user-specified thermal-hydraulic conditions. The performance of the diffusion model was evaluated based on its ability to capture empirical feature distributions and pair-wise correlations, as well as to maintain physical consistency. The results showed that both the diffusion model and conditional diffusion model can successfully generate realistic and physics-consistent critical heat flux data. Furthermore, uncertainty quantification results demonstrate that the conditional diffusion model is highly effective in augmenting critical heat flux data while maintaining acceptable levels of uncertainty.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Improving Gas Selectivity in Membranes Using Polymer-Grafted Silica Nanoparticles

Herein, we demonstrate that tuning of structural parameters and material chemistry enables control of the permeability and selectivity of gases (CO 2 , He, and CH 4 ) in membranes based on poly(butyl methacrylate)-grafted nanoparticles (PGNs). Our data show that the presence of nanoparticles and the overall dense packing of grafted chains noticeable in PGNs with low grafting density have an adverse effect on the diffusivity of gases. This effect is compensated by an improvement in the solubility of CO 2 gas promoted by the silica nanoparticle surface, yielding a substantial improvement in the permeability of CO 2 versus CH 4 . Furthermore, in membranes with high grafting density, changes in the structural arrangements and alterations in the membrane porosity, evident from small-angle X-ray scattering and positron annihilation lifetime spectroscopy, positively influence the permeability of He and CO 2 gases. In contrast, CH 4 permeability in the same membranes is significantly suppressed, suggesting the formation of a unique, highly selective environment for gas separation. As a result, an improvement of up to 50% in selectivity for gas pairs containing large CH 4 molecules is observed. Our studies provide fundamental insights into the role that structural parameters play in gas transport through polymer membranes, laying a foundation for the rational design of membranes with improved permeability and selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Homogeneous and inhomogeneous sources of optical transition broadening in room temperature CdSe/ZnS nanocrystal quantum dots

We perform photoluminescence excitation measurements on individual CdSe/ZnS nanocrystal quantum dots (NCQDs) at room temperature to study optical transition energies and broadening. The observed features in the spectra are identified and compared to calculated transition energies using an effective mass model. The observed broadening is attributed to phonon broadening, spectral diffusion, and size and shape inhomogeneity. The former two contribute to the broadening transitions in individual QDs, while the latter contributes to the QD-to-QD variation. We find that phonon broadening is often not the dominant contribution to transition line widths, even at room temperature, and that broadening does not necessarily increase with transition energy. This may be explained by differing magnitude of spectral diffusion for different quantum-confined states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium

Tritium population thermodynamics and transport kinetics critically define the tritium storage performance of zirconium tritides that can be used for a variety of nuclear applications including tritium-producing burnable absorber rods. Both thermodynamic and kinetic properties can be sensitive to grain sizes of materials and can be significantly altered by irradiated defects during operation under the reactor environments. A thorough experimental characterization of how these properties evolve under different reactor conditions and different initial grain structures is extremely challenging. Here molecular dynamics simulations are used to investigate tritium population and diffusion in zirconium with and without different planar symmetric and asymmetric tilt grain boundaries and irradiated defects. Here, we found that in addition to trapping tritium, the most significant effect of planar grain boundaries is to increase tritium diffusivity on the boundary plane. Furthermore, fine grain structures are found to mitigate the change of tritium diffusivity due to irradiated point defects as these point defects are likely to migrate to and sink at grain boundaries.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Analysis of thermal grooving effects on vortex penetration in vapor-diffused Nb 3 Sn

While Nb 3 Sn theoretically offers better superconducting radio-frequency (RF) cavity performance (Q 0 and E acc ) to Nb at any given temperature, peak RF magnetic fields consistently fall short of the ~400 mT prediction. The relatively rough topography of vapor-diffused Nb 3 Sn is widely conjectured to be one of the factors that limit the attainable performance of Nb 3 Sn-coated Nb cavities prepared via Sn vapor diffusion. Here we investigate the effect of coating duration on the topography of vapor-diffused Nb 3 Sn on Nb and calculate the associated magnetic field enhancement and superheating field suppression factors using atomic force microscopy topographies. It is shown that the thermally grooved grain boundaries are major defects which may contribute to a substantial decrease in the achievable accelerating field. Further, the severity of these grooves increases with total coating duration due to the deepening of thermal grooves during the coating process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Influence of Alloying Elements and Effect of Stress on Anisotropic Hydrogen Diffusion in Zr-Based Alloys Predicted by Accelerated Kinetic Monte Carlo Simulations

The formation of hydrides degrades the toughness of Zr-based claddings, and thus is one of the primary concerns regarding cladding integrity during fuel operation and used fuel storage. However, the formation mechanism of hydrides, particularly the nucleation mechanism, is yet to be fully understood. To explore the nucleation process, atomic scale studies including density functional theory, molecular dynamics and kinetic Monte Carlo have been used to investigate H diffusion, segregation, and the possible nucleation paths of hydrides. Here, density functional theory calculations are used to parameterize a kinetic Monte Carlo model, which can accurately predict the effective H diffusivity in various Zr-based claddings including Zircaloy, Zirlo and Zr-2.5Nb. Assisted by density functional theory calculations, a recently developed charge-optimized-many-body potential is further improved and used to investigate the possible nucleation paths of hydrides. It’s shown that the formation of face-centered hydrides starts with coherent zeta-phase, shearing of which in the basal plane changes the hcp stacking into fcc and leads to the formation of gamma-hydride nuclei. The shearing involves a negligible barrier and negligible strain accumulation in the matrix by adopting three equivalent shear partials. The results obtained at the atomic scale are consistent with previous theory and experiments, and improves the current understanding on how and how fast hydride forms in Zr based cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗