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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

SPIDER OPTIMIZATION. II. OPTICAL, MAGNETIC, AND FOREGROUND EFFECTS

SPIDER is a balloon-borne instrument designed to map the polarization of the cosmic microwave background (CMB) with degree-scale resolution over a large fraction of the sky. SPIDER's main goal is to measure the amplitude of primordial gravitational waves through their imprint on the polarization of the CMB if the tensor-to-scalar ratio, r, is greater than 0.03. To achieve this goal, instrumental systematic errors must be controlled with unprecedented accuracy. Here, we build on previous work to use simulations of SPIDER observations to examine the impact of several systematic effects that have been characterized through testing and modeling of various instrument components. In particular, we investigate the impact of the non-ideal spectral response of the half-wave plates, coupling between focal-plane components and Earth's magnetic field, and beam mismatches and asymmetries. We also present a model of diffuse polarized foreground emission based on a three-dimensional model of the Galactic magnetic field and dust, and study the interaction of this foreground emission with our observation strategy and instrumental effects. We find that the expected level of foreground and systematic contamination is sufficiently low for SPIDER to achieve its science goals.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

CFD Modeling of Boron Removal from Liquid Silicon with Cold Gases and Plasma

The present study focuses on a specific step of the metallurgical path of purification to provide solar-grade silicon: the removal of boron through the injection of H{sub 2}O(g)-H{sub 2}(g)-Ar(g) (cold gas process) or of Ar-H{sub 2}-O{sub 2} plasma (plasma process) on stirred liquid silicon. We propose a way to predict silicon and boron flows from the liquid silicon surface by using a CFD model (©Ansys Fluent) combined with some results on one-dimensional diffusive-reactive models to consider the formation of silica aerosols in a layer above the liquid silicon. The comparison of the model with experimental results on cold gas processes provided satisfying results for cases with low and high concentrations of oxidants. This confirms that the choices of thermodynamic data of HBO(g) and the activity coefficient of boron in liquid silicon are suitable and that the hypotheses regarding similar diffusion mechanisms at the surface for HBO(g) and SiO(g) are appropriate. The reasons for similar diffusion mechanisms need further enquiry. We also studied the effect of pressure and geometric variations in the cold gas process. For some cases with high injection flows, the model slightly overestimates the boron extraction rate, and the overestimation increases with increasing injection flow. A single plasma experiment from SIMaP (France) was modeled, and the model results fit the experimental data on purification if we suppose that aerosols form, but it is not enough to draw conclusions about the formation of aerosols for plasma experiments.

36 MATERIALS SCIENCE↗
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 OSTI2022

3D simulations of spinlike flames in Co/Al multilayers with enhanced conduction losses

Reactive Co/Al multilayers are uniformly structured materials that may be ignited to produce rapid and localized heating. Prior studies varying the bilayer thickness (i.e., sum of two individual layers of Co and Al) have revealed different types of flame morphologies, including: (a) steady/planar, (b) wavy/periodic, and (c) transverse bands, originating in the flame front. These instabilities resemble the “spin waves” first observed in the early studies of solid combustion (i.e., Ti cylinder in a N 2 atmosphere), and are likewise thought to be due to the balance of heat released by reaction and heat conduction forward into the unreacted multilayer. However, the multilayer geometry and three-dimensional (3D) edge effects are relatively unexplored. In this work, a new diffusion-limited reaction model for Co/Al multilayers was implemented in large, novel 3D finite element analysis (FEA) simulations, in order to study the origins of these spinlike flames. This reaction model builds upon previous work by introducing three new phase-dependent property models for: (1) the diffusion coefficient, (2) anisotropic thermal conductivity tensor, and (3) bulk heat capacity, as well as one additional model for the bilayer-dependent heat of reaction. These novel 3D simulations are the first to predict both steady and unsteady flames in Co/Al multilayers. Moreover, two unsteady modes of flame propagation are identified, which depend on the enhanced conduction losses with slower flames, as well as flame propagation around notched edges. Finally, future work will consider the generality of the current modeling approach and also seek to define a more generalized set of stability criteria for additional multilayer systems.

42 ENGINEERING↗
DOE OSTI2014

PREPARATION AND TESTING OF CORROSIONAND SPALLATION-RESISTANT COATINGS

This Energy & Environmental Research Center (EERC) project is designed to determine if plating APMT®, a specific highly oxidation-resistant oxide dispersion-strengthened FeCrAl alloy made by Kanthal, onto nickel-based superalloy turbine parts is a viable method for substantially improving the lifetimes and maximum use temperatures of the parts. The method for joining the APMT plate to the superalloys is called evaporative metal bonding and involves placing a thin foil of zinc (Zn) between the plate and the superalloy, clamping them together, and heating in an atmosphere-controlled furnace. Upon heating, the Zn melts and dissolves the oxide skins of the alloys at the bond line, allowing the two alloys to diffuse into each other. The Zn then diffuses through the alloys and evaporates from their surfaces. Laboratory testing to determine the diffusion rate of Zn through the alloys has been completed. However, an analytical solution does not exist to model the diffusion of zinc through the alloys. For this reason, a finite difference algorithm using MATLAB was developed. It makes use of the hopscotch algorithm. The model allows the user to specify the dimensions of the metal parts, the Zn concentration at the bondline, the mesh size, time step, and Zn diffusivity. The experimentally measured values of diffusivity for Zn in APMT and Rene 80/CM 247LC are approximately 2.7 × 10-12 and 4 × 10-14 m2/s, respectively. While the qualitative behavior of the model appears correct, a comparison of the diffusion predictions with the experimental results from earlier in the project indicates that the expected Zn concentration is significantly higher than that measured experimentally. The difference depends on the assumed initial concentration, which is difficult to quantify exactly under experimental conditions for t = 0. In addition to the diffusion work, the coefficients of thermal expansions were determined for each of the alloys as a function of temperature. This information has been entered into a finite element model using ANSYS so that appropriate force-applying structures can be designed for use in joining structures composed of APMT and the nickel alloys. Finite element modeling has been performed to finalize the fabrication geometry for the corrosion-testing phase. The addition of another bolt increases stress uniformity away from the region where the clamping is applied. It appears that a bolt spacing of approximately 25 mm in each jig is appropriate. This will allow the fabrication of 50-mm-wide sections of joints for the corrosion-testing task. Gasifier sampling activities continue to determine what types of trace contaminants may occur in cleaned syngas that could lead to corrosion or deposition in turbines firing coal syngas. The EERC has several pilot-scale gasifiers that are continually used in a variety of test configurations as determined by the needs of the projects that are funding the tests. We are sampling both noncombusted and combusted syngas produced during some of the pilot-scale gasifier tests. This year sampling was performed of both syngas and combusted syngas while the entrained-flow gasifier (EFG) was firing subbituminous coal from the Antelope Mine in Wyoming. Results of scanning electron microscope analyses of the syngas before combustion showed no submicron particles, only flakes of iron oxide that had likely formed on steel surfaces inside the combustor. As shown in the 2013 annual report, soot was also collected from the syngas when the much-lower-temperature fluid-bed gasifier (FBG) was fired, indicating that the much higher temperature of the EFG prevented soot formation. However, particles collected from the combusted syngas consist almost entirely of submicron soot, and little to no vaporized metals made it past the warm-gas filters and scrubbers in the high-temperature EFG system which could then deposit in a turbine system burning a higher hydrogen syngas. These results are consistent with the analyses of the particulates collected from combusted syngas when the lowertemperature FBG system is used.

Electric↗
DOE OSTI2018

Prediction of Cooling Curves for Controlled Unidirectional Solidification Under the Influence of Shrinkage: A Semi-analytical Approach

Quality of casting products can be significantly improved by controlling the crystal growth rate. Both dendritic and equiaxed grain structures depend strongly on crystal growth rate along the crystallographic direction. Uncontrolled solidification processes may lead to the formation of porous and columnar material with an extremely non-homogeneous composition distribution. These undesirable micro-structures can be avoided by adopting an optimal cooling rate (K/s) during the crystal growth. The present work focuses on determining suitable cooling curves to obtain desired unidirectional crystal growth rates, by implementing a semi-analytical model. Here, we defined cooling curve as the time history of temperature evolution at the cold boundary. The proposed semi-analytical heat transfer model is diffusion driven and accounts for shrinkage effect during solidification. The proposed model is found capable of predicting cooling curves for prescribed interface velocities. The model is self-sufficient in validating itself by means of solving inverse and forward problems. The cooling curve prediction by the model is validated by using it as the transient boundary condition for an existing enthalpy updating scheme-based numerical model. The proposed model is also applied to empirical data reported in literature, to validate the model against experimental results. All the validations showcased excellent fit. The proposed model will facilitate controlled unidirectional crystal growth rate by providing cooling rate (K/s) as an input for the experiments involving directional solidification.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The exit-time problem for a Markov jump process

The purpose of this paper is to consider the exit-time problem for a finite-range Markov jump process, i.e, the distance the particle can jump is bounded independent of its location. Additionally, such jump diffusions are expedient models for anomalous transport exhibiting super-diffusion or nonstandard normal diffusion. We refer to the associated deterministic equation as a volume-constrained nonlocal diffusion equation. The volume constraint is the nonlocal analogue of a boundary condition necessary to demonstrate that the nonlocal diffusion equation is well-posed and is consistent with the jump process. A critical aspect of the analysis is a variational formulation and a recently developed nonlocal vector calculus. Finally, this calculus allows us to pose nonlocal backward and forward Kolmogorov equations, the former equation granting the various moments of the exit-time distribution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Reactive transport modelling of cement paste leaching in brines

We propose and analyse a unified reactive transport model for leaching of cement paste in brines, with and without CO{sub 2}. We investigate the impact of the boundary conditions on the rate of propagation of the reaction. In agreement with experiments, we observe distinct mechanisms as a function of the pH and the CO{sub 2} concentration of the leaching brine. In particular, clogging is observed at intermediate concentration of CO{sub 2} while higher concentration accelerates the reaction. In addition, we leverage the flexibility of the simulator to explore the impact of different models on the simulations. In particular, aqueous species, phase assemblage and diffusion coefficient model are varied. We demonstrate that in order to be able to obtain quantitative predictions, it is important to accurately capture the feedback between chemical reactions, microstructure and macroscopic transport parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SU-F-T-118: Characterization of Change in Fractional Anisotropy After Radiation Therapy: Does Nearby Disruption Predict for White Matter Damage?

Purpose: We investigated predictors of fractional anisotropy (FA) change in the corticospinal white matter tract (CST) following radiation therapy (RT). Methods: Diffusion tensor imaging (DTI) is a non-invasive modality which models water diffusion properties. FA quantifies the extent of directional bias—a decrease indicates disrupted white matter integrity. Fifteen patients with high-grade glioma underwent DTI scans before, and ten months after RT to 59.4–60 Gy. The CST was segmented using an automated atlas-based algorithm on all DTI images. Treatment planning CT and DTI images were aligned using non-linear registration allowing for baseline FA, follow-up FA, and absorbed dose to be determined in each voxel. Relative FA change was dichotomized into a binary outcome using 25% decrease as cutoff. Three metrics were assessed as predictors: voxel dose, distance from the voxel to the center of the CST (Rc), and the number of neighboring voxels (Nadj from 0 to 26) with ≥25% decrease in FA. Logistic regression and the area under the receiver-operating characteristics curve (AUC) analysis were performed for each patient. Results: Median age of the cohort was 59 years (range: 40–85). The average number of voxels in the CST amongst all patients was 1181 (±172, SD). In logistic regression, the probability of FA change was highly associated with Nadj in all 15 patients with corresponding AUCs between 0.81 and 0.97. With all three metrics included in the logistic regression models, Nadj was highly significant (p<0.001) in all patients, voxel dose significant (p<0.05) in 3/15 patients, and Rc significant in 12/15 patients (p<0.05). Conclusion: The number of neighboring voxels with change in FA was the dominant predictor of FA change at any given voxel. This suggests that the microenvironment of surrounding white matter disruption after radiation therapy may drive local effects along a white matter tract. Pettersson and Cervino are funded by a Varian Medical Systems grant.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Synergistic Effect of Nitrogen and Refractory Material on TiN Formation and Equiaxed Grain Structure of Ferritic Stainless Steel

The effect of nitrogen content on the formation of an equiaxed solidification structure of Fe-16Cr steel was investigated. Moreover, two different kinds of refractory materials, i.e., alumina and magnesia, were employed to control the type of oxide inclusion. The characteristics of TiN(-oxide) inclusions were quantitatively analyzed in both molten steel and solidified samples. When the melting was carried out in the alumina refractory, the grain size continuously decreased with increasing nitrogen content. However, a minimum grain size was observed at a specific nitrogen content (approx. 150 ppm) when the steel was melted in the magnesia refractory. Most of the single TiN particles had a cuboidal shape and fine irregularly shaped particles were located along the grain boundary due to the microsegregation of Ti at the grain boundary during solidification. The type of TiN-oxide hybrid inclusion was strongly affected by the refractory material where Al{sub 2}O{sub 3}-TiN and MgAl{sub 2}O{sub 4}-TiN hybrid-type inclusions were obtained in the alumina and magnesia refractory experiments, respectively. The formation of oxide inclusions was well predicted by thermochemical computations and it was commonly found that oxide particles were initially formed, followed by the nucleation and growth of TiN. When the nitrogen content increased, the number density of TiN linearly increased in the alumina refractory experiments. However, the number of TiN exhibits a maximum at about [N] = 150 ppm, at which a minimum grain size was obtained in the magnesia refractory experiments. Therefore, the larger the number density of TiN, the smaller the primary grain size after solidification. The number density of TiN in the steel melted in the magnesia refractory was greater than that in the steel melted in the alumina refractory at given Ti and N contents, which was due to the lower planar lattice disregistry of MgAl{sub 2}O{sub 4}-TiN interface rather than that of Al{sub 2}O{sub 3}-TiN interface. When ∆T{sub TiN} (= difference between the TiN precipitation temperature and the liquidus of the steel) was 20 K to 40 K, the number density of effective TiN was maximized and thus, the grain size was minimized after solidification. Finally, although most of the TiN particles were smaller than 1 μm in the molten steel samples irrespective of the nitrogen content, TiN particles larger than 10 μm were observed in the solidified samples when the nitrogen content was greater than 150 ppm. The growth of TiN particles during melting and solidification was well predicted by the combinatorial simulation of the ‘Ostwald ripening model’ based on the Lifshitz–Slyozov–Wagner theory in conjunction with the ‘Diffusion controlled model’ using Ohnaka’s microsegregation equation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rubidium and potassium isotopic variations in chondrites and Mars: Accretion signatures and planetary overprints

As moderately volatile elements, isotopes of Rb and K can trace volatilization processes in planetary bodies. Rubidium isotopic data are however very scarce, especially for non-carbonaceous meteorites. Here, in this study, we report combined Rb and K isotopic data (δ 87/85 Rb and δ 41/39 Κ) for 7 ordinary, 6 enstatite, and 4 Martian meteorite falls to understand the causes for the variations in volatile abundances and isotopic compositions. Bulk Rb and K isotopic compositions of planetary bodies are estimated to be (Table 1): Mars +0.10 ± 0.03 ‰ for Rb and -0.26 ± 0.05 ‰ for K, bulk OCs $-0.12^{+0.15}_{-0.24}$ ‰ for Rb and $-0.72^{+0.28}_{-0.41}$ ‰ for K, bulk ECs $-0.02^{+0.29}_{-0.26}$ ‰ for Rb and $-0.33^{+0.37}_{-0.23}$ ‰ for K. The bulk K isotopic compositions of subgroup OCs are estimated to be $-0.72^{+0.26}_{-0.55}$ ‰ for H chondrites, $-0.71^{+0.23}_{-0.39}$ ‰ for L chondrites, and $-0.77^{+0.63}_{-0.30}$ ‰ for LL chondrites. A broad correlation between the Rb and K isotopic compositions of planetary bodies is observed. The correlation follows a slope that is consistent with kinetic evaporation and condensation processes, suggesting volatility-controlled mass-dependent isotope fractionation (as opposed to nucleosynthetic anomalies). Individual ordinary and enstatite chondrites show large Rb and K isotopic variations (-1.02 to +0.29 ‰ for Rb and -0.91 to -0.15 ‰ for K). Samples of lower metamorphic grades display correlated elemental and isotopic fractionations between Rb and K, while samples of higher metamorphic grades show great scatter, suggesting that chondrite parent-body processes have decoupled the two elements and their isotopes at the sample scale. Several processes could have contributed to the observed isotopic variations of Rb and K, including (i) chondrule “nugget effect”, (ii) volatilization during parent-body thermal metamorphism (heat-induced vaporization and gas transport within parent bodies), (iii) thermal diffusion during parent-body metamorphism, and (iv) impact/shock heating. Quantitative modeling of the first two processes suggests that neither of them could produce isotopic variations large enough to explain the observed isotopic variations. Volatilization during parent-body thermal metamorphism [the scenario (ii)], which has been commonly invoked to explain the isotopic variations of volatile elements, is gas transport-limited and its effect on isotopic fractionations of moderately volatile elements should be negligible. Modeling of diffusion processes suggests that (iii) could produce K isotopic variation comparable to the observed variation. The large isotopic variations in non-carbonaceous meteorites are thus most likely due to diffusive redistribution of K and Rb during metamorphism and/or shock-induced heating and vaporization.

58 GEOSCIENCES↗
DOE OSTI2011

Influence of the adatom diffusion on selective growth of GaN nanowire regular arrays

Molecular beam epitaxy (MBE) on patterned Si/AlN/Si(111) substrates was used to obtain regular arrays of uniform-size GaN nanowires (NWs). The silicon top layer has been patterned with e-beam lithography, resulting in uniform arrays of holes with different diameters (d{sub h}) and periods (P). While the NW length is almost insensitive to the array parameters, the diameter increases significantly with d{sub h} and P till it saturates at P values higher than 800 nm. A diffusion induced model was used to explain the experimental results with an effective diffusion length of the adatoms on the Si, estimated to be about 400 nm.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Computational materials reliability assessment of hydrogen fueled gas turbine power generation engines

The use of blended fuel sources in land based gas turbine engines drives variations in the resulting operational profile (temperatures and pressures) which can impact engine reliability. Furthermore, variability in the manufacture of components affects the resulting microstructure which directly impacts material performance and reliability. Currently, data-driven models are typically used for maintaining and inspecting fleets of engines. Without explicitly capturing material and operational sources of variability conservatism must be used in developing component-level reliability models. Therefore, there exists an opportunity to use information from materials-scale physics models to better inform reliability modeling and reduce conservatism; the impact is more cost-efficient operation and maintenance of current and future fleets. Specifically, this work establishes a computational framework for evaluating the probabilistic high temperature creep performance of hot-section Ni-based superalloys where uncertainty comes from both microstructural and operational variability. A novel high-fidelity physics model which phenomenologically captures grain-boundary sensitive phenomena has been established. A probabilistic calibration procedure was used to calibrate the model and capture uncertainty in the parameterized model coefficients. A design of experiments methodology was established for identifying informative microstructural digital representations for suitable for forward model evaluation. Results show that training a machine-learning surrogate using this design criteria outperforms random selection of microstructural representations. Finally, two surrogate models were developed: (1) a deterministic surrogate model which predicts the local field response given microstructure, constitutive model parameters, and operating conditions (stress, temperature) and (2) a probabilistic model, where uncertainty comes from constitutive law uncertainty, built using denoising diffusion probabilistic models which samples responses given (1) microstructure and (2) operating conditions. These surrogate models enable partner Siemens Energy to rapidly perform UQ analysis specific to creep deformation across a range of microstructures and operating conditions. The impact is that these ML and physics codes can be used to establish more advanced reliability models for the inspection, servicing, and maintenance of land based gas turbine engines.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An electrochemical mesoscale tool for modeling the corrosion of structural alloys by molten salt

Understanding the impact of microstructure on corrosion rates can aid the development of corrosion-resistant alloys for molten salt reactors. Here in this work, we develop an electrochemical phase-field model for capturing the microstructure-dependent corrosion of structural alloys by molten salts. As a demonstration problem, we apply this model to capture the selective depletion of Cr from Ni-Cr grain boundaries during corrosion in molten FLiBe salt. We perform sensitivity analysis and model verification on 1D simulations to confirm that the model predicts diffusion-limited kinetics. The model is validated using 1D, 2D, and 3D simulations against experimental data for Ni-5Cr and Ni-20Cr corrosion in molten FLiBe. The 1D simulations predict the corrosion behavior with reasonable accuracy when using an effective diffusion coefficient that accurately represents the grain boundary diffusion. 2D simulations that represent the grain structure underpredict the corrosion. 3D simulations that represent the grain structure predict the corrosion with reasonable accuracy. The corrosion rate predicted by the 3D simulations is proportional to the average grain size at the alloy/salt interface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Electron tail suppression and effective collisionality due to synchrotron emission and absorption in mildly relativistic plasmas

Synchrotron radiation losses are a significant cause of concern for high-temperature aneutronic fusion reactions such as proton–Boron 11. The fact that radiation losses occur primarily in the high-energy tail, where the radiation itself has a substantial impact on the electron distribution, necessitates a self-consistent approach to modeling the diffusion and drag induced by synchrotron absorption and emission. Furthermore, an accurate model must account for the fact that the radiation emission spectrum is momentum-dependent, and the plasma opacity is frequency-dependent. Here, we present a simple Fokker–Planck operator, built on a newly solved-for blackbody synchrotron diffusion operator, which captures all relevant features of the synchrotron radiation. Focusing on magnetic mirror fusion plasmas, we show that significant suppression of the electron distribution occurs for relativistic values of the perpendicular electron momentum, which therefore emit much less radiation than predicted under the assumption of a Maxwell–Jüttner distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Assessment and Improvement of Fission Product Transport Predictions of Particle Fuel in BISON

The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims to develop predictive capabilities by applying computational methods to the analysis and design of advanced reactor and fuel cycle systems. This program has been providing engineering-scale support for the development of BISON, a high-fidelity and high-resolution fuel performance tool. This study was motivated by the need to incorporate more physics-based models in BISON in order to foster tri-structural isotropic (TRISO) applications. This document details the integration of new modeling capabilities in BISON, including (1) development of pyrolytic carbon (PyC) and silicon carbide (SiC) layer anisotropic thermal and mass transport capabilities, (2) verification of the mass diffusion solution in TRISO modeling, (3) calibration of fission product diffusivity using Advanced Gas Reactor (AGR) experiments, (4) improved fission product release modeling by developing compact diffusion modeling capabilities, and (5) documentation of accelerated failure analysis on the BISON website. Improvements made to the diffusion models and parameters were documented and validated against AGR-1 and -2 experiment data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Coupled chemo-mechanical modeling of point-defect diffusion in a crystal plasticity fast Fourier transform framework

Below the yield strength and at moderate-to-high homologous temperatures, the inelastic deformation of metals is mostly governed/rate-controlled by vacancy diffusion-mediated processes. As a function of grain size, stress, temperature and dislocation content, vacancies (or atoms) can adopt preferential diffusion paths across grain interiors, along grain boundaries, or towards and along dislocations, resulting in climb and self-climb. In the steady state and under constant load, grain boundary and grain bulk vacancy diffusion-mediated plasticity have been described in seminal works by Coble and by Nabarro and Herring, respectively. Yet, the interplay between all aforementioned potential diffusion pathways has not been comprehensively mapped. This work presents a thermodynamically-consistent full-field model integrated within a voxel-based elasto-viscoplastic fast Fourier transform framework, which considers the coupling between the diffusion-mediated plasticity mechanisms. In the proposed approach, the kinetics and kinematics of plastic deformation due to vacancy diffusion along grain boundaries and grain bulk, as well as the exchange between grain boundaries and bulk are described explicitly. A homogenization approach at the voxel level is further introduced to simultaneously consider bulk and grain boundary diffusion in a numerically efficient fashion. The new formulation predicts the expected strain rate dependencies and the scaling of the steady-state creep rate with respect to grain size, temperature, and stress. Finally, the model predicts the transition from grain bulk to grain boundary-dominated diffusion with reduction in grain size, a significant step towards capturing transitions in deformation behavior without any phenomenological or ad-hoc adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Quantitatively modeling adsorbate diffusion through zeolitic imidazolate frameworks (ZIFs) must account for the inherent flexibility of these materials. Here, the lack of a transferable intramolecular ZIF force field (FF) for use in classical simulations has previously made an accurate simulation of adsorbate diffusion in many ZIFs impossible. We resolve this problem by introducing a density functional theory parameterized force field (FF) for ZIFs named the intraZIF-FF, which includes perturbations to the class I force fields previously used to model ZIFs. This FF outperforms ad hoc force fields at predicting ab initio relative energies and atomic forces taken from fully periodic ab initio molecular dynamics simulations of SALEM-2, ZIF-7, ZIF-8, and ZIF-90. We use the intraZIF-FF to predict the infinite dilution self-diffusion coefficients of 30 adsorbates with molecular diameters ranging from 2.66 to 7.0 Å in these 4 ZIFs. These results greatly increase the number of adsorbates for which accurate information about molecular diffusion in ZIFs is available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗