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DOE OSTI2025

Hydrogen charging and desorption from microstructural viewpoint: A method for deconvoluting hydrogen desorption spectra and unveiling the hydrogen-microstructure interaction

Understanding the interaction of hydrogen with microstructural features in metallic materials is crucial for designing hydrogen-resistant alloys. Although thermal desorption spectroscopy (TDS) is widely used for investigating the hydrogen binding behavior of various microstructural features, its application to face-centered cubic (fcc) metals and alloys that exhibit low hydrogen diffusivity is limited due to the lumped TDS desorption signals. This paper shows that, by coupling a Sofronis–McMeeking type hydrogen transport model with a microstructure-informed finite-element model, TDS data can be deconvoluted to reveal the underlying adsorption–diffusion–desorption processes, hydrogen diffusivity, and trap-binding energies. In conclusion, the austenitic steel SS316L in solution-annealed condition is used as a demonstration material, and we focused on investigating the interaction of deuterium (hydrogen isotope) with grain boundaries, which is difficult to investigate from experiments alone but critical for design of alloys for hydrogen infrastructure.

Finite element simulation, Polycrystalline Microst↗

NASA NTRS2004

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Yamakov, V.↗

NASA NTRSDate not supplied

Higher-Order Approximations for Stabilizing Zero-Energy Modes in Peridynamics Crystal Plasticity Models with Large Horizon Interactions

The non-ordinary state-based peridynamics theory combines non-local dynamic techniques with a desirable correspondence material principle, allowing for the use of continuum mechanics constitutive models. Such an approach presents a unique capability for solving problems involving discontinuities (e.g., strain localization, fracture, and fragmentation). However, the correspondence-based peridynamics models often suffer from zero-energy mode instabilities in numerical implementation, primarily due to the approximations of the non-local deformation gradient tensor. This paper focuses on a computational scheme for eliminating the zero-energy mode oscillations using a choice of influence functions that improve the truncation error in a higher-order Taylor series expansion of the deformation gradient. The novelty here is a tensor-based derivation of the linear constraint equations, which can be used to systematically identify the particle interaction weight functions for various user-specified horizon radii. In this paper, the proposed higher-order stabilization scheme is demonstrated for multi-dimensional examples involving polycrystalline and composite microstructures, along with comparisons against conventional finite element methods. The proposed stabilization scheme is shown to be highly effective in suppressing the spurious zero-energy mode oscillations in all numerical examples while enabling efficient simulations of strain localizations across material interfaces.

Non-Ordinary State-Based Peridynamics↗

DOE OSTI2024

Alloying effects on deformation induced microstructure evolution in copper

In this work, we investigated the effects of alloying elements on plastic deformation and microstructure evolution in polycrystalline copper (Cu) and Cu alloyed with 1 wt. % lead (Cu-1 %Pb). These materials were selected due to the size mismatch between Cu and Pb, with the latter forming precipitates at grain boundaries. Multi-modal characterization techniques, including neutron diffraction, electron backscatter diffraction (EBSD), and transmission electron microscopy (TEM), along with finite element simulations were employed to study the deformation behavior across multiple length scales. While both Cu and Cu-1%Pb exhibited similar macroscale response and final deformation textures, both dislocation line profile analysis and TEM revealed increased dislocation density in deformed Cu-1%Pb specimens. The presence of lead precipitates also significantly affected local plastic deformation during compression, with their influence diminishing with increasing strain. These results demonstrate the complex relationships between alloying elements, plastic deformation, microstructural evolution, and material behavior under load. The insights gained from this multi-scale and multi-technique approach contribute to the fundamental understanding of microstructural evolution in immiscible alloys and are valuable for tailoring the properties of structural materials for specific engineering applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Non-conformal interface-cohesive modeling with the shifted boundary method

The accurate simulation of boundary- and interface-dominated problems on complex geometries remains challenging when boundary- or interface-fitted meshes are difficult to generate, particularly for curved boundaries, polycrystalline microstructures, and dense interface networks. The Shifted Boundary Method (SBM) alleviates this meshing burden by shifting the enforcement of boundary conditions from the true boundary to a nearby surrogate boundary and recovering the effect of the true boundary through geometric correction terms, thereby enabling standard finite element spaces on non-boundary-fitted meshes. In this report, we develop a general shiftedboundary and shifted-interface framework within the open-source MOOSE framework. We first present a general SBM implementation for complex geometries on non-boundary-fitted meshes. We then adopt the Shifted Interface Method (SIM) for internal interfaces and develop a unified shifted-interface treatment in which the interface law is enforced on a surrogate interface and the effect of the true interface is recovered through shifted jumps, fluxes, and tractions. This perspective brings scalar thermal-contact and vector-valued cohesive-zone mechanics into a single framework, the latter realized as the Shifted Cohesive Zone Method (SCZM) and coupled with history-dependent constitutive models from NEML2. We further extend the MOOSE mesh infrastructure to support cohesive-zone calculations on distributed meshes. The framework is verified and demonstrated through three progressive studies: Poisson’s equation on a smoothed starshaped domain, a manufactured thermal-contact problem on a non-interface-fitted mesh, and a two-dimensional polycrystalline representative volume element combining crystal plasticity with cohesive grain-boundary interfaces. Across these studies, the shifted formulations reproduce boundary- and interface-fitted reference solutions with high fidelity, indicating that the proposed framework provides an accurate and efficient route to boundary- and interface-dominated simulations on arbitrary geometries without requiring fitted meshes.

Yang, Cheng-Hau↗

DOE OSTI2023

Predicting microstructurally sensitive fatigue‐crack path in WE43 magnesium using high‐fidelity numerical modeling and three‐dimensional experimental characterization

Abstract Microstructurally small fatigue‐crack growth in polycrystalline materials is highly three‐dimensional due to sensitivity to local microstructural features (e.g., grains). One requirement for modeling microstructurally sensitive crack propagation is establishing the criteria that govern crack evolution, including crack deflection. Here, a high‐fidelity finite‐element modeling framework is used to assess the performance and validity of various crack‐growth criteria, including slip‐based metrics (e.g., fatigue‐indicator parameters), as potential criteria for predicting three‐dimensional crack paths in polycrystalline materials. The modeling framework represents cracks as geometrically explicit discontinuities and involves voxel‐based remeshing, mesh‐gradation control, and a crystal‐plasticity constitutive model. The predictions are compared to experimental measurements of WE43 magnesium samples subject to fatigue loading, for which three‐dimensional grain structures and fatigue‐crack surfaces were measured post‐mortem using near‐field high‐energy x‐ray diffraction microscopy and x‐ray computed tomography. Findings from this work are expected to improve the predictive capabilities of simulations involving microstructurally small fatigue‐crack growth in polycrystalline materials.

Engineering↗

DOE OSTI2025

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗

NASA NTRS2009

A Method for Combining Experimentation and Molecular Dynamics Simulation to Improve Cohesive Zone Models for Metallic Microstructures

Fracture processes within a material begin at the nanometer length scale at which the formation, propagation, and interaction of fundamental damage mechanisms occur. Physics-based modeling of these atomic processes quickly becomes computationally intractable as the system size increases. Thus, a multiscale modeling method, based on the aggregation of fundamental damage processes occurring at the nanoscale within a cohesive zone model, is under development and will enable computationally feasible and physically meaningful microscale fracture simulation in polycrystalline metals. This method employs atomistic simulation to provide an optimization loop with an initial prediction of a cohesive zone model (CZM). This initial CZM is then applied at the crack front region within a finite element model. The optimization procedure iterates upon the CZM until the finite element model acceptably reproduces the near-crack-front displacement fields obtained from experimental observation. With this approach, a comparison can be made between the original CZM predicted by atomistic simulation and the converged CZM that is based on experimental observation. Comparison of the two CZMs gives insight into how atomistic simulation scales.

Hochhalter, J. D.↗

DOE OSTI2025

Multi-objective surrogate-assisted calibration of CPFEM models using macroscopic response and in situ EBSD measurements of grain reorientation trajectories

Crystal plasticity finite element method (CPFEM) models are widely used to simulate the deformation behaviour of polycrystalline materials, but their calibration is often limited by their high computational cost and the non-convexity of the optimisation landscape. Here, this study develops a multi-objective surrogate-assisted calibration workflow that couples a multi-objective genetic algorithm (MOGA) with an adaptively trained deep neural network (DNN) surrogate model to efficiently identify CPFEM parameters from experimental data. The workflow is demonstrated on three crystal plasticity (CP) formulations of increasing complexity — Voce hardening (VH), two-coefficient latent hardening (LH2), and six-coefficient latent hardening (LH6) — using in situ electron backscatter diffraction (EBSD) measurements of Alloy 617 under uniaxial tensile loading. The CPFEM models are calibrated against the experimentally observed stress–strain response and reorientation trajectories of eight grains, then validated against eight additional trajectories and overall texture evolution. Across the CP formulations, the macroscopic response was reproduced reliably, while differences emerged in the robustness and accuracy of the grain-scale predictions. Including grain reorientation trajectories in the multi-objective calibration improved texture evolution predictions and filtered out physically inconsistent parameter sets that can arise from calibrating against only the stress–strain data. The workflow also demonstrates good transferability of calibrated parameters from a low- to a high-fidelity microstructural model. These results provide practical guidance for integrating in situ microstructural data into CPFEM through efficient, repeatable, and physically meaningful multi-objective calibration.

Crystal plasticity finite element method↗