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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Concurrent multiscale modeling of microstructural effects on localization behavior in finite deformation solid mechanics

The heterogeneity in mechanical fields introduced by microstructure plays a critical role in the localization of deformation. In order to resolve this incipient stage of failure, it is therefore necessary to incorporate microstructure with sufficient resolution. On the other hand, computational limitations make it infeasible to represent the microstructure in the entire domain at the component scale. Here, the authors demonstrate the use of concurrent multiscale modeling to incorporate explicit, finely resolved microstructure in a critical region while resolving the smoother mechanical fields outside this region with a coarser discretization to limit computational cost. The microstructural physics is modeled with a high-fidelity model that incorporates anisotropic crystal elasticity and rate-dependent crystal plasticity to simulate the behavior of a stainless steel alloy. The component-scale material behavior is treated with a lower fidelity model incorporating isotropic linear elasticity and rate-independent J 2 plasticity. The microstructural and component scale subdomains are modeled concurrently, with coupling via the Schwarz alternating method, which solves boundary-value problems in each subdomain separately and transfers solution information between subdomains via Dirichlet boundary conditions. In this study, the framework is applied to model incipient localization in tensile specimens during necking.

36 MATERIALS SCIENCE↗
DOE OSTI2025

An Initial Microstructurally Informed Model of High Burnup Structure Formation in UO 2 Fuel

The microstructure of a UO 2 fuel pellet changes as burnup increases, impacting fuel performance. Predicting and characterizing high burnup structure (HBS) and dark zone formation is a key part of supporting burnup limit extensions for light water reactors. This paper describes a model developed through fitting radially resolved pellet data obtained from recently published microstructural characterization data. The model predicts grain size and grain character, in addition to pore density and size, with fitting dependencies on power history variables. Separately fitting power history variables to microstructural parameters allows for insight into the underlying physical phenomena for future model development. Additionally, experimental data have been correlated to an HBS fraction to facilitate the development of a model capable of predicting a total fuel restructured fraction at the engineering scale. In conclusion, this two-step approach provides a coupling from reactor power history to microstructural data to fractional HBS and creates a basis to model HBS-dependent parameters in a fuel performance code.

High burnup structure↗
DOE OSTI2022

Microstructure-sensitive modeling of high temperature creep in grade-91 alloy

Predicting the effects of microstructure on high-temperature creep responses of steel components is critical to minimize the risks of failure and maximize economic viability in the energy sector. In this research, a recently developed advanced mechanistic constitutive model is employed to study the effect of microstructure on the creep responses and to rationalize experimentally reported variability in the performances of grade-91 alloy. Hundreds of experimental creep tests from the literature are used to assess the predictability of the model. The model proposed is shown to accurately predict the steady-state creep rates and also the less commonly considered, yet important, primary-to-secondary transients for a wide range of creep conditions. Further, the model is capable of extrapolating the creep response of grade 91 alloy even outside of the calibration regime. Using this model, the roles of initial microstructure described in terms of grain size, dislocation density, and precipitate content, on the creep responses are investigated. The effect of initial microstructure on the steady-state creep rates and creep-strain is found to vary with stress and temperature. Grain size plays a significant role in the low-stress creep, where the diffusional creep is dominant. On the other hand, the effects of dislocation densities and precipitate content are significant in the dislocation-plasticity-dominated high-stress and temperature regimes. Furthermore, by comparing model predictions against a large experimental creep database, it is found that variability in the creep responses can be rationalized on the basis of differences in the initial microstructure. Overall, this work provides a robust pathway for microstructure-aware engineering design, verification, and validation of metallic components for energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microstructure-based modeling of inner oxygen pressure in solid oxide electrolysis cells: Analysis of electrode delamination and mitigation

One major degradation mechanism during long-term operation of solid oxide electrolysis cells (SOECs) is delamination of oxygen electrodes (OEs). The driving force for the electrode delamination could be the generated high inner oxygen pressure near the electrode-electrolyte interface during operation. However, the effects of transport properties and electrode thickness on the inner oxygen partial pressure are not well understood. Here a microstructure-based electrochemical model, which includes the conduction of electrons and oxygen ions coupled with Butler-Volmer-type chemical reactions at triple-phase-boundaries (TPBs), is employed to investigate the oxygen pressure in lanthanum strontium manganate (LSM)-based SOECs. The model is applied to both two-dimensional (2D) prototype microstructures and three-dimensional (3D) realistic microstructures, and the oxygen pressure is analyzed as a function of transport properties and electrode thickness under both potentiostatic and galvanostatic operations. The simulation results suggest strategies to suppress electrode delamination. The simulation results are compared to an analytical solution, and the discrepancies are attributed to the Butler-Volmer-type kinetics included in the microstructure-based model.

25 ENERGY STORAGE↗
DOE OSTI2019

Multiscale Modeling of Microstructural Evolution in Fused-Coating Additive Manufacturing

A quantitative phase field model with adaptive-computational-domain-expansion (ACDE) method was developed to simulate the microstructural evolution in fused-coating additive manufacturing process. A heat transfer and fluid flow model was established to investigate the solidification behavior of the molten pool in a single deposited layer. The solidification parameters such as temperature gradient and solidification rate were calculated from the macroscopic model and then fed into the phase field model to get the microstructure at different positions within a single deposited layer. Columnar dendrites were formed at the bottom of the deposited layer, and equiaxed dendrites appeared in the upper part of the layer. The ACDE method is used to improve the simulation efficiency. The metallographic experiments and energy-dispersive spectrometer analysis for composition were conducted on the fused-coating specimen, and the results were in good accordance with the simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microstructure-Based Modeling of Inner Oxygen Pressure in Solid Oxide Electrolysis Cells

One major degradation mechanism during long-term operation of solid oxide electrolysis cells (SOECs) is delamination of oxygen electrodes (OEs). The driving force for the electrode delamination could be the generated high inner oxygen pressure near the electrode-electrolyte interface during operation. However, the effects of transport properties and electrode thickness on the inner oxygen partial pressure are not well understood. Here, a microstructure-based electrochemical model which includes the conduction of electrons and oxygen ions coupled with Butler-Volmer-type chemical reactions at triple-phase-boundaries (TPBs), is employed to investigate the oxygen pressure in lanthanum strontium manganate (LSM)-based SOECs. The model is applied to both two-dimensional (2D) prototype microstructures and three-dimensional (3D) realistic microstructures, and the oxygen pressure is analyzed as a function of transport properties and electrode thickness under both potentiostatic and galvanostatic operations. The simulation results suggest strategies to suppress electrode delamination. The simulation results are compared to an analytical solution, and the discrepancies are attributed to the Butler-Volmer-type kinetics included in the microstructure-based model.

Xue, Fei↗
DOE OSTI2017

Microstructure-Level Modeling of Stage 3 Fission Gas Release in UO 2 Fuel

A new phase-field model of fission gas bubble evolution was developed and applied to gain an improved understanding of the microstructure-level processes leading to fission gas release from nuclear fuel and to inform improvements to the fission gas release model used in BISON. The phase-field model simulates the evolution of multiple fuel grains and intergranular bubbles simultaneously, tracks the local concentration of vacancies and gas atoms, and includes the effect of hydrostatic gas pressure on the surrounding fuel matrix. This represents the most realistic microstructure-level model of fission gas bubbles developed to date. The model was used to simulate the growth of grain face and grain edge bubbles in a hexagonally periodic 3D grain structure, which contains multiple grain boundaries and triple junctions. The coverage of grain boundaries and triple junctions by fission gas bubbles was calculated as a function of time. Preliminary results suggest that grain edge bubbles do not release a significant amount of gas prior to gas release by grain face bubbles, which supports the assumptions of the fission gas release model currently used in BISON. However, the simulations should be improved by including a physically realistic number of grain edge bubbles in the initial conditions before definitive conclusions can be drawn.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

A grain boundary interaction model for microstructurally short fatigue cracks

Here in this paper, we present a phenomenological model for simulating the effect of a grain boundary on crack growth along crystallographic planes. This model combines various geometrical features of the interaction between the crack plane and the grain boundary plane. The tilt and twist misorientations, calculated at a grain boundary, between a crack plane and a favorable plane in the next grain are incorporated into this model, as are the Schmid factor of the next grain and a critical crack transmission stress. A model calibration procedure is demonstrated based on experimental short fatigue crack growth data measured in a high performance wrought magnesium alloy. The proposed combined GB interaction model is shown to accurately predict the short fatigue crack growth retardation and arrest at grain boundaries in this alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Gaussian process autoregressive model capturing microstructure evolution paths in a Ni–Mo–Nb alloy

Additive manufacturing is increasingly being employed to produce components of complex geometries in structural alloys because of the expected energy savings associated with the near-net-shape capability and the ability to build in novel internal features that are not possible with many conventional manufacturing approaches. However, because of the extreme thermal conditions encountered, the non-equilibrium microstructures produced during powder bed-based additive manufacturing processes must be subjected to custom post-heat treatment processes to recover the target mechanical properties. Phase-field models and simulation techniques have matured to a state where the microstructure evolution paths, and the morphologies of the resulting precipitate phases can be predicted reasonably accurately, considering alloy-specific thermodynamic and kinetic aspects of the nucleation and growth processes. However, phase-field simulations are computationally intensive, which precludes the ability to apply the simulations directly to the length scale of the entire component. Therefore, it is highly desirable to develop low-computational-cost surrogate models that effectively capture the physics at the microstructural length scale, while facilitating the design of optimized processing conditions resulting in location-specific targeted microstructures at the component scale. The work presented here demonstrates the application of the materials knowledge system framework to develop a surrogate model that effectively captures the microstructural path during annealing of a Ni–Mo–Nb alloy containing different Mo and Nb compositions known to segregate during solidification under additive manufacturing conditions. Specifically, the surrogate model built in this work is based on a Gaussian process autoregressive model informed by statistical representation of simulated microstructures using two-point correlations and dimensionality reduction through principal component analysis. In conclusion, this surrogate model is shown to capture the bifurcation of the microstructural path during precipitation, which yields a microstructure dominated by the $\gamma^{\prime\prime}$ phase at high Nb concentrations and the $\delta$ phase at low Nb concentrations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

GrainPaint: A multi-scale diffusion-based generative model for microstructure reconstruction of large-scale objects

Simulation-based approaches to microstructure generation can suffer from a variety of limitations, such as high memory usage, long computational times, and difficulties in generating complex geometries. Generative machine learning models present a way around these issues, but they have previously been limited by the fixed size of their generation area. Here, we present a new microstructure generation methodology leveraging advances in inpainting using denoising diffusion models to overcome this generation area limitation. We show that microstructures generated with the presented methodology are statistically similar to grain structures generated with a kinetic Monte Carlo simulator, SPPARKS.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling Graphite Behavior (Fracture and Oxidation)

Purpose of this work Oxidation modeling Oxidation of full-scale components Local properties in oxidized components Graphite fracture strength Phase field fracture modeling Microstructurally informed fracture model IG-110 tensile results and comparison to experiment Work in progress and future work

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Microstructure-Based Modeling of Laser Beam Shaping During Additive Manufacturing

Recent experimental studies suggest the use of spatially extended laser beam profiles as a strategy to control the melt pool during laser powder bed fusion (LPBF) additive manufacturing. However, linkages connecting laser beam profiles to thermal fields and resultant microstructures have not been established. Herein, we employ a coupled thermal transport-Monte Carlo model to predict the evolution of temperature fields and grain microstructures during LPBF using Gaussian, ring, and Bessel beam profiles. In addition, simulation results reveal that the ring-shaped beam yields lower temperatures compared with the Gaussian beam. Owing to the small melt pool size when using the Bessel beam, the grains are smaller in size and more equiaxed compared to those using the Gaussian and ring beams. Our approach provides future avenues to predict the impact of laser beam shaping on microstructure development during LPBF.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multi‐scale simulation of rock compaction through breakage models with microstructure evolution

Abstract. Regional subsidence due to fluid depletion includes the interaction among multiple physical processes. Specifically, rock compaction is governed by coupled hydro-mechanical feedbacks involving fluid flow, effective stress change and pore collapse. Although poroelastic models are often used to explain the delay between depletion and subsidence, recent evidence indicates that inelastic effects could alter the rock microstructure, thus exacerbating coupling effects. Here, a constitutive law built within the framework of Breakage Mechanics is proposed to account for the inherent connection between rock microstructure, hydraulic conductivity, and pore compaction. Furthermore, it is embedded into a 1-D hydromechanical coupled finite element analysis (FEA) to explore the effects of micro-structure rearrangement on the development of reservoir compaction. Numerical examples with the proposed model are compared with simulations under constant hydraulic conductivity to illustrate the model capability to capture the non-linear processes of reservoir compaction induced by fluid depletion.

Buscarnera, Giuseppe↗
DOE OSTI2024

Resolving crystallographic geometrically necessary dislocations in three dimensions in a hexagonal close packed titanium alloy

Abstract Geometrically necessary dislocation (GND) content is measured from mm 3 -scaled Ti7Al three-dimensional (3D) microstructural data using a theory extended for hexagonal close packed crystals, which accounts for basal, prismatic and pyramidal ⟨ c + a ⟩ type dislocation content. The Ti7Al samples have been mechanically pre-strained to two different strain levels, and will then be strained along the same axis in uniaxial tension during simulation. Both inter- and intragranular GNDs across the microstructures have been characterized, with a large contribution of pyramidal ⟨ c + a ⟩ GNDs, consistent with the relative slip activity involved in pre-straining. The spatially resolved crystallographic GND distributions within the 3D microstructures are used to instantiate a microstructure model for forward modeling deformation simulations by a dislocation density hardening elasto-viscoplastic fast Fourier transform framework. Coarsening the voxel resolution during the initial microstructure construction procedure is shown to strongly impact both the magnitude and spatial distribution of the GNDs and in turn the forward deformation response of the pre-strained material. This study indicates that the voxel resolution desired when transferring from measured to model microstructures need not only be proportionally scaled with the microstructure but also sufficiently fine to capture the subgranular orientation gradients that may already be present in the material.

Materials Science↗
DOE OSTI2017

FY17 Status Report on the Micromechanical Finite Element Modeling of Creep Fracture of Grade 91 Steel

Advanced reactors designed to operate at higher temperatures than current light water reactors require structural materials with high creep strength and creep-fatigue resistance to achieve long design lives. Grade 91 is a ferritic/martensitic steel designed for long creep life at elevated temperatures. It has been selected as a candidate material for sodium fast reactor intermediate heat exchangers and other advanced reactor structural components. This report focuses on the creep deformation and rupture life of Grade 91 steel. The time required to complete an experiment limits the availability of long-life creep data for Grade 91 and other structural materials. Design methods often extrapolate the available shorter-term experimental data to longer design lives. However, extrapolation methods tacitly assume the underlying material mechanisms causing creep for long-life/low-stress conditions are the same as the mechanisms controlling creep in the short-life/high-stress experiments. A change in mechanism for long-term creep could cause design methods based on extrapolation to be non-conservative. The goal for physically-based microstructural models is to accurately predict material response in experimentally-inaccessible regions of design space. An accurate physically-based model for creep represents all the material mechanisms that contribute to creep deformation and damage and predicts the relative influence of each mechanism, which changes with loading conditions. Ideally, the individual mechanism models adhere to the material physics and not an empirical calibration to experimental data and so the model remains predictive for a wider range of loading conditions. This report describes such a physically-based microstructural model for Grade 91 at 600° C. The model explicitly represents competing dislocation and diffusional mechanisms in both the grain bulk and grain boundaries. The model accurately recovers the available experimental creep curves at higher stresses and the limited experimental data at lower stresses, predominately primary creep rates. The current model considers only one temperature. However, because the model parameters are, for the most part, directly related to the physics of fundamental material processes, the temperature dependence of the properties are known. Therefore, temperature dependence can be included in the model with limited additional effort. The model predicts a mechanism shift for 600° C at approximately 100 MPa from a dislocation- dominated regime at higher stress to a diffusion-dominated regime at lower stress. This mechanism shift impacts the creep life, notch-sensitivity, and, likely, creep ductility of Grade 91. In particular, the model predicts existing extrapolation methods for creep life may be non-conservative when attempting to extrapolate data for higher stress creep tests to low stress, long-life conditions. Furthermore, the model predicts a transition from notchstrengthening behavior at high stress to notch-weakening behavior at lower stresses. Both behaviors may affect the conservatism of existing design methods.

36 MATERIALS SCIENCE↗