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Results for “Crystal plasticity model”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Multiscale Modeling of Structurally-Graded Materials Using Discrete Dislocation Plasticity Models and Continuum Crystal Plasticity Models

A multiscale modeling methodology that combines the predictive capability of discrete dislocation plasticity and the computational efficiency of continuum crystal plasticity is developed. Single crystal configurations of different grain sizes modeled with periodic boundary conditions are analyzed using discrete dislocation plasticity (DD) to obtain grain size-dependent stress-strain predictions. These relationships are mapped into crystal plasticity parameters to develop a multiscale DD/CP model for continuum level simulations. A polycrystal model of a structurally-graded microstructure is developed, analyzed and used as a benchmark for comparison between the multiscale DD/CP model and the DD predictions. The multiscale DD/CP model follows the DD predictions closely up to an initial peak stress and then follows a strain hardening path that is parallel but somewhat offset from the DD predictions. The difference is believed to be from a combination of the strain rate in the DD simulation and the inability of the DD/CP model to represent non-monotonic material response.

Saether, Erik↗
DOE OSTI2025

Direct sensitivity analysis on the parameterization of crystal plasticity models

Various methods for calibrating crystal plasticity finite element (CPFE) models lead to non-unique input parameter values, which subsequently introduce uncertainty in the predicted mechanical response. Sensitivity analysis (SA) conducted on crystal plasticity models is used to identify how variability in these parameters contribute to output uncertainty. Traditional SA on CPFE parameters uses simplified surrogate models to save computational time. However, the accuracy of the surrogate models depends on the quantity of training data used, and any modeling error can propagate into the SA results, potentially affecting their reliability. In this work, the elementary effects test (EET) method, a global SA technique using direct CPFE simulations was employed, and the results obtained were compared with the First Order Second Moment (FOSM) method. ExaConstit, an open-source GPU-enabled CPFE code, was used to perform the simulations and direct SA. The EET method was accurately able to capture the non-linear effects of all the input parameters on the output and is a valuable approach for reliably attributing parameter sensitivities in CPFE models. Based on the results, efficient strategies to perform future parameter calibration and SA are discussed. Additionally, the SA trends observed in different single crystal orientations closely mirrored the activity of the slip systems.

Elementary Effects Test↗
NASA NTRS2012

Validation of a Crystal Plasticity Model Using High Energy Diffraction Microscopy

High energy diffraction microscopy is used to measure the crystallographic orientation and evolution of lattice strain in an Al Li alloy. The relative spatial arrangement of the several pancake-shaped grains in a tensile sample is determined through in situ and ex situ techniques. A model for crystal plasticity with continuity of lattice spin is posed, where grains are represented by layers in a finite element mesh following the arrangement indicated by experiment. Comparison is drawn between experiment and simulation.

Beaudoin, A. J.↗
DOE OSTI2025

Understanding the limitations and potential of micro tensile testing of tungsten and needs for crystal plasticity modelling

Tungsten is the leading plasma facing material candidate due to its exceptional properties. Understanding the response to neutron irradiation is crucial for the lifetime evaluation of tungsten. The limited space in nuclear reactors and the high levels of radioactivity of the specimens after irradiation are significant barriers to accurately measuring the mechanical properties after neutron irradiation. Testing of micro tensile specimens is one approach to reduce the total amount of irradiated material needed for a set of mechanical testing experiments. However, micro samples are not necessarily measuring the bulk material properties, as size effects produce higher measured mechanical properties than is observed in engineering size counterparts. Determining the minimal sample size for reliable bulk property measurement, combined with modeling efforts, is essential. We conducted room temperature tensile tests on tungsten micro tensile specimens fabricated with focused ion beam, plasma focused ion beam and femto-second laser ablation system to dimension of 2×2×7?µm³, 7×7×18?µm³, and 80×100×233?µm³ (width×thickness×gauge-length), respectively. Elevated tensile testing was performed up to 475°C on 5×5×18?µm³ specimens fabricated with focused ion beam. The smallest specimens exhibited a high degree of ductility and strength, whereas the largest specimens demonstrated behavior akin to bulk tungsten. To investigate the effects introduced by the micro specimen fabrication processes and to obtain the necessary bulk dislocation density for the crystal plasticity model, we employed X-ray diffraction depth profiling. This measurement was performed using different X-ray sources with varying penetration depths. Finally, the potential and limitations of micro mechanical tests for tungsten will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Fully implicit crystal plasticity models representing orientations with modified Rodrigues parameters

Here, this work describes a crystal plasticity formulation combining several mathematical, numerical, and implementation choices to produce a highly efficient model. Specifically, the key choices in the implementation are (1) representing orientations with modified Rodrigues parameters, (2) implementing a fully coupled implicit time integration for the elastic stretch, the crystal orientations, and the model internal variables, (3) implementing the model in the NEML2 constitutive modeling framework, based on PyTorch, to vectorize the calculations and port the computation to GPUs and other hardware accelerators, and (4) an exact implementation of the consistent tangent matrix, even for arbitrary coupling to other field variables beyond the displacements, like temperature, neutron fluence, etc. The first two features of the model are, to our knowledge, novel. The paper considers each of these choices individually as well as the final model as a whole. This includes a full description of modified Rodrigues parameters, their advantages over other representations of orientations, the mathematical formulae and tools required to implement a model with modified Rodrigues parameters, and a detailed description of the geometry of the space of modified Rodrigues parameters (in an appendix). It also includes a description of a fully implicit time integration scheme for the orientations and the advantages in representing orientations with modified Rodrigues parameters in implementing such a model. The work then assess, via numerical examples, the advantages of fully coupled implicit time integration versus more common decoupled and explicit time integration schemes. These studies demonstrate the computational advantages of fully coupled integration versus other time integration algorithms, though the performance of the competing models depends on the complexity of the underlying single crystal model. The study concludes by demonstrating that the choice of time integration method affects the sharpness of the predicted texture, with explicit methods for integrating the orientations overestimating texture sharpness and implicit methods underestimating texture sharpness.

Crystal plasticity↗
DOE OSTI2024

Development of a MOOSE-based crystal plasticity model with irradiation defect evolution for irradiation creep in 316

Irradiation creep and irradiation swelling are two of the lifetime limiting factors for structural materials in nuclear reactors. These mechanical effects are driven by irradiation defect evolution and the interaction of those defects with dislocations in the microstructure. We present here a coupled cluster dynamics – crystal plasticity approach to model irradiation swelling and creep behavior in 316 SS. The time-dependent evolution of irradiation defects is calculated with a cluster dynamics approach and passed to the crystal plasticity model to compute the dislocation evolution. We show the impact of the irradiation defect evolution on the stress state in the material, which drives inelastic deformation through dislocation motion. The inelastic deformation in the 316 SS is dependent on the dose rate, where the inelastic deformation driven by the early-stage irradiation defect evolution determines the mechanical behavior of the 316 SS.

316 Stainless Steels↗
DOE OSTI2024

Utilizing integrated neutron diffraction and elastoplastic self-consistent crystal plasticity model to quantitatively assess the strengthening mechanism in Al–12.5Ce and Al–12.5Ce–0.4Mg alloys

An integrated in-situ neutron diffraction and elastic plastic self-consistent crystal plasticity (EPSC-CP) modeling scheme is performed on a binary Al–12Ce alloy and a ternary Al–12Ce–0.4Mg alloys. Using this scheme, the constitutive parameters, i.e. elastic constants and slip system parameters of individual phases can be calibrated which can be used in microstructure-based CP models to predict materials performance. From this study, it is shown that the elastic constants of Al 11 Ce 3 intermetallics calculated from density function theory calculation in the literature are rather accurate. When applied to the EPSC-CP model, the lattice strains of both the binary and ternary alloys are correctly predicted as compared with experiments, and large lattice strain differences between Al (100) plane and Al 11 Ce 3 (010) plane are demonstrated. The slip system parameters calibrated by the scheme shows that the addition of 0.4 wt% Mg in the alloy has little influence on the critical resolved shear stress of initial dislocation glide in the Al matrix which caused plastic yield in the material. This can be explained by the very dilute Mg solute content in the Al solid solution, causing large spacing of Al–Mg lattice misfit sites and little impact on resistance of dislocation glide at initial yield. The 0.4 wt% Mg addition, on the other hand, has a large influence on the hardening term in the slip system parameters, indicating those Al–Mg misfit sites do help dislocation accumulation during the deformation. The impact of dilute Mg addition on the Al slip system parameters is also reflected in the flow behavior of the ternary alloy: little impact on the yield stress, but a large impact on working hardening and tensile strength of the materials which is consistent with the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fatigue life prediction of powder bed fused–laser beam AlSi10Mg: Incorporating critical defects via crystal plasticity modelling

The current study provides a microstructurally-based computational framework to predict the fatigue life of additive manufactured (AM), i.e., powder bed fused–laser beam (PBF-LB), AlSi10Mg specimens using the crystal plasticity finite element method (CPFEM). The fractography analysis, electron backscatter diffraction (EBSD), uniaxial and cyclic responses, and fatigue life of specimens were used to inform the computational framework. CPFE simulation was used to compute fatigue indicator parameters (FIPs) as fatigue driving forces. A new fatigue criterion is introduced based on FIPs, which was calibrated using experimental fatigue data. The proposed fatigue measure was evaluated versus the specimens with critical defects of various sizes and locations subjected to different stress amplitudes. The results show that the developed framework can capture the fatigue life of samples with different critical defect locations and sizes along with different stress amplitudes for both high-cycle fatigue (HCF) and very high-cycle fatigue (VHCF) regimes.

Additive manufacturing↗
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

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗
DOE OSTI2026

Comparative analysis of plasticity-based GND density estimation methods in crystal plasticity finite element models

In crystal plasticity finite element (CPFE) simulations, accurately quantifying geometrically necessary dislocations (GNDs) is critical for capturing strain gradients in polycrystals. We compare different methods for quantifying GNDs, all of which originate from the Nye tensor, which is computed as the curl of the plastic deformation gradient. The projection technique directly decomposes the Nye tensor onto individual screw and edge dislocation components to compute GNDs. This approach requires converting a nine-component Nye tensor into densities for a larger number of dislocation systems, a fundamentally underdetermined (non-unique) process, which is resolved using L2 minimization. In contrast, when employing CPFE analysis, one could directly compute dislocation densities on each slip system using shear gradients. Projection and slip gradient methods are compared with respect to their prediction of GNDs with changing grain size, strain, and grain neighborhoods, including multigrain junctions. Although these techniques match analytical GND densities for single slip, single crystal deformation, and are consistent with anticipated overall GND trends, we find that the GND densities from projection techniques are significantly lower than those predicted from CPFE-based slip gradients in polycrystals. A suggested improvement of only using the active dislocation systems in the projection technique almost entirely resolved this mismatch.

Crystal plasticity↗
NASA NTRS2017

Grain Size-Dependent Crystal Plasticity Constitutive Model for Polycrystal Materials

A new method to introduce grain size-dependence in classical crystal plasticity constitutive model is developed by considering the resistance to dislocation motion in the grain boundary influence region as equivalent to that of a work hardening. A general framework for the size-dependent constitutive model is derived by implementing this method on a core and mantle model. The work hardening, equivalent to grain boundary effect, is realized by introducing a fictitious, pre-existing, plastic strain grain boundary influence region (mantle) following the principles of classical crystal plasticity. This fictitious plastic strain, in effect, increases the yield strength and decreases the initial hardening coefficient of the grain. With the thickness of grain boundary influence region and the distribution of introduced plastic strain remaining the same, the grain boundary effect increased as the grain size becomes smaller. A simplified model that considers the grain boundary effect on a grain average sense is also developed under this general framework. Implementation of this general framework to the specific cases of crystal plasticity constitutive models is demonstrated by considering the case of power law flow rule and hyperbolic-secant hardening rule. Finally, the grain size-dependent constitutive model is validated by comparing the predicted stress-strain behavior of polycrystal samples with different average grain sizes under uniaxial loading with the experimental results.

Grain Size↗