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Results for “anisotropic plasticity”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A Solid State Zwitterionic Plastic Crystal With High Static Dielectric Constant

Solid materials with a high dielectric constant have a wide range of applications in the energy storage field. In this research, an imidazolium-based zwitterion is designed, synthesized, and confirmed to have a plastic crystal phase based on the following experimental and computational evidence: (i) the presence of long-range order with weak intermolecular forces and competing attractive-repulsive interactions along different crystallographic directions; (ii) the observation of more than one endotherm on heating including a solid-solid phase transition at T s-s = −26 °C and melting of the plastic crystal at T m = 72°C; (iii) a low entropy of fusion at melting (2.1 JK −1 mol −1 ); (iv) a strongly anisotropic morphology; (v) relatively fast dynamics originating from short-range degrees of freedom. Furthermore, it exhibits a very high dielectric constant in the plastic crystal solid state (147 at −10°C and 103 at 70°C) due to the rotational degrees of freedom of plastic crystals that arise from weak net intermolecular interactions of zwitterions due to only having two carbons between the anion and cation. This material conveniently remains in the plastic crystal phase within 50 K of ambient temperature. This discovery opens new opportunities in the search for solid-state high dielectric constant materials.

dielectric relaxation↗
DOE OSTI2024

A crystal-plasticity-informed Gaussian Process Regression model to capture anisotropy in single crystal shape memory alloys

This work presents a machine learning (ML) framework that model the anisotropic actuation responses in a shape memory alloy. A Gaussian Process Regression (GPR) based ML model is trained on a set of different crystal orientations subjected to different actuation conditions. The training employed thermo-mechanical responses from a crystal-plasticity model that captures phase-transformation, stress-induced plasticity, and transformation-induced plasticity. Further, on training the GPR-ML model at fixed stress level for different orientations, it captured the thermo-mechanical responses accounting for the anisotropy, and predicted responses for new orientations with good accuracy. The GPR-ML model is able to capture the transformation temperature variations even when trained using multiple stress levels, and the transformation strain showed significant deviations. The developed GPR-ML model gave reasonable predictions for an unexplored sample set of orientations and loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nonaffine Strains Control Ductility of Metallic Glasses

The origin of limited plasticity in metallic glasses is elusive, with no apparent link to their atomic structure. In this study, we propose that the response of the glassy structure to applied stress, not the original structure itself, provides a gauge to predict the degree of plasticity. We carried out high-energy x-ray diffraction on various bulk metallic glasses (BMGs) under uniaxial compression within the elastic limit and evaluated the anisotropic pair distribution function. We show that the extent of local deviation from the affine (uniform) deformation in the elastic regime is strongly correlated with the plastic behavior of BMGs beyond yield, across chemical compositions and sample history. The results suggest that the propensity for collective local atomic rearrangements under stress promotes plasticity.

3-dimensional systems↗
DOE OSTI2023

Overview of a Versatile Loading System for Anisotropic Material Property Characterization

Additive manufacturing, cold rolling, and other thermomechanical treatments on metals, especially HCP, can cause texture and oriented grain structures resulting in anisotropic mechanical properties. This can lead to macroscopic response that significantly deviates from isotropic assumptions which motivates studying mechanical properties in multiple directions. In addition, multiaxial loading and complex stress states overlapping the above mentioned material anisotropy can lead to unexpected outcomes. Idaho National Laboratory developed an advanced mechanical testing system to study a range of uniaxial to multiaxial stress states while measuring the anisotropic response bringing insight into the overlap between material properties and stress states. High-temperature capability and stress- or strain-controlled loading is available to enable a variety of experiment types and conditions to measure elastic, plastic, and viscoplastic properties. This poster presents the design and capabilities of this system with preliminary results highlighting the benefits of multiaxial loading and anisotropic analysis in an integrated system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Predicting extreme anisotropy and shape variations in impact testing of tantalum single crystals

We report recent Taylor cylinder impact tests carried out for Ta single crystals showed strong variations in dimensional changes for different crystallographic directions aligned with the cylindrical axis. In order to capture the effect of crystallography on the deformation characteristics and final shapes of the impacted cylinders, a single crystal material subroutine is adapted and embedded in the solid mechanics/dynamics Finite Element solver Abaqus to simulate the aforementioned single crystal Ta Taylor impact experiments. Details of the coupled model implementation, and insights on the role played by single crystal anisotropic flow on the deformation behavior across a broad range of strain rates and temperatures for different single crystal orientations are presented and discussed. We demonstrate the predictive capability of the adopted crystal plasticity model to capture the significant role played by crystal orientation-induced anisotropy, as well as strain hardening and adiabatic heating, on the dynamic deformation response of crystalline materials. This re-emphasizes the need of microstructure-aware models to improve the accuracy of simulations for high-consequence engineering design.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Potential Energy Hotspot: Effects of Impact Velocity, Defect Geometry, and Crystallographic Orientation

In energetic materials, the localization of energy into “hotspots” is known to dictate the initiation of chemical reactions and detonation. Recent all-atom simulations have shown that more energy is localized as internal potential energy (PE) than can be inferred from the kinetic energy (KE) alone. The mechanisms associated with pore collapse and hotspot formation are known to depend on pore geometry and dynamic material response such as plasticity. Therefore, we use molecular dynamics (MD) simulations to characterize shock-induced pore collapse and the subsequent formation of hotspots in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), a highly anisotropic molecular crystal, for various defect shapes, shock strengths, and crystallographic orientations. We find that the localization of energy as PE is consistently larger than the KE in cases with significant plastic deformation. Additionally, an analysis of MD trajectories reveals the underlying molecular- and crystal-level processes that govern the effect of orientation and pore shape on PE localization. We find that the regions of highest PE relate to the areas of maximum plastic deformation, while KE is maximized at the point of impact. Comparisons against octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) reveal less energy localization in TATB, which could be a contributing factor to the latter’s insensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anisotropic strength behavior of single-crystal TATB

High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that detonation-like shocks produce highly reactive nanoscale shear bands in the layered crystalline explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene), but the thresholds leading to this response are poorly understood. We utilize molecular dynamics to simulate the high-rate compressive stress–strain response of TATB, with a focus on understanding flow behavior. Here, the dependence of strength on pressure and loading axis (crystal orientation) is explored. The deformation mechanisms fall broadly into two categories, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Despite the complexity of the underlying mechanisms, the crystal exhibits relatively straightforward stress–strain curves. Most of the crystal orientations studied show rapid strain softening following the onset of yielding, which settles to a steady flow state. Trajectories are analyzed using five metrics for local states and structural order, but most of these metrics yield similar distributions for these deformation mechanisms. On the other hand, a recently proposed measure of intramolecular strain energy is found to most cleanly distinguish between these mechanisms, while also providing a plausible connection with mechanochemically accelerated decomposition kinetics. Localization of intramolecular strain energy is found to depend strongly on crystal orientation and pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A nonlinear elasto-plastic bond model for the discrete element modeling of woody biomass particles

This work presents an experiment-informed, semi-empirical, elasto-plastic bond model for the discrete element modeling of woody biomass particles. The model renders nonlinear plastic deformation of materials when subjected to compression/tension, bending, and twisting, essential for accurately simulating the behavior of biomass in comminution. The model is implemented in an open-source DEM package LIGGGHTS and is assessed in a number of verification tests. The model is applied to simulate the fracturing test of notched loblolly pine blocks. Reduced bond strength is prescribed to the weak planes along the growth rings. It is found that the square-root formulation for describing the elasto-plastic normal bond contact delivers the best agreement with the experimental data over its linear and quadratic counterparts. Furthermore, the model predicts a strong anisotropic behavior of wood blocks with regard to the grain orientations, indicating that the cutting angle should be an important attribute for the optimization of biomass comminution.

42 ENGINEERING↗
DOE OSTI2021

Elastic Properties and Deformation Mechanisms in the van der Waals Single-Crystalline Indium Selenide

The bulk van der Waals (vdW) single-crystalline indium selenide (β-InSe) displays exceptional plasticity in a layered crystalline form at both micro- and macroscale. However, the nanoscale origin of plasticity remains unclear. Herein, an atomic-level study on the deformation mechanisms of InSe by using first-principles calculations is reported. Remarkable anisotropic elasticity is observed in the vdW InSe layered crystal, and the stiffness is dramatically softened because of the vdW gap in the layered structure. The simulations capture the distinct fracture modes in the uniaxial tensile deformation, depending on the loading directions—brittle fracture in the [100] and [110] directions while ductile failure in the [001] direction. The InSe layered crystal structure exhibits superplastic deformability under uniaxial compression. Different transition pathways, including interlayer tangling, amorphization, and cross-linking, are tracked along respective deformation directions. The unprecedented plasticity of InSe layered crystals can be attributed to the phase transition coupled with interlayer gliding and cross-layer dislocation slipping. Here, this study deepens our understanding of the deformation mechanisms of layered materials at the atomistic level and provides insights into tailoring material properties for low-dimensional material design based on its deformation mechanisms.

2D materials↗
DOE OSTI2020

Effect of heat treatment on the tensile behavior of selective laser melted Ti-6Al-4V by in situ X-ray characterization

Selective Laser Melted Ti-6Al-4V (as-SLMed) exhibits decreased yield strength, increased work hardening, and increased ductility after heat treatment at 730 degrees C (HT-730) or 900 degrees C (HT-900) for 2 h. To understand the change of mechanical properties, in situ high energy X-ray diffraction (HEXRD) is used to examine the phase composition, load partitioning, slip system activity, and dislocation density evolution in all three specimens. The as-SLMed specimen is dominated by martensitic α'. After heat treatment, α' partly or fully decomposes into α+β, reducing the yield strength. In HT-730, beta precipitates with confined size show much higher lattice strain than the α'/α matrix during deformation; in HT-900, the lattice strain difference is mostly eliminated. This is a key reason for the increased ductility in HT-900. From the anisotropic lattice strain development, basal slip is identified as the easiest slip system in α'/α. Using an elasto-plastic self-consistent (EPSC) model, the critical resolved shear stress ratio between prismatic slip and basal slip (CRSS prism /CRSS basal ) is estimated to be 1.31 and 1.16 in the as -SLMed and the HT-900 specimens, respectively. Further, the alpha phase in HT-900 is able to activate multiple slip systems and accumulate more dislocations during plastic deformation. This explains why HT-900 has better ductility and higher work hardening rate than the other two specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulating the effect of grain structure and porosity on creep for powder bed fusion 316H

This report details results from modeling studies focused on identifying the potential factors influencing creep performance of 316H stainless steel manufactured using Laser Powder Bed Fusion (LPBF), with a focus on experimentally-observed and predicted differences between the response of the AM material and conventionally manufactured wrought 316H. The studies presented here systematically look at the role of grain structure, porosity and texture in the anisotropic creep behavior of the material under conditions expected in high temperature advanced nuclear reactors. A physics-based Crystal Plasticity Finite Element modeling approach has allowed us to look at these factors in isolation and study their role in the material's long-term deformation behavior. An update to the precipitation model used in the constitutive framework for 316H is also presented here, with the aim of improving the accuracy of our results from this modeling effort. This work is a step in the direction of gaining mechanistic understanding of the long-term deformation behavior of LPBF 316H, helping us model its long term performance and reducing the qualification time for the material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Lower length scale informed improvements to Bison U-Pu-Zr fuel swelling model

Due to renewed interest in metallic fuels from the U-(Pu)-Zr material system, significant improvements have recently been made to BISON's capability to simulate metallic fuel, particularly in the area of swelling. In this report, lower length scale simulations that have been conducted to inform the engineering-scale models in BISON during FY20 are described. For the high-temperature regions of the fuel that are dominated by the $\gamma$ phase of U-(Pu)-Zr, two new models for swelling have implemented in BISON. Phase-field simulations were conducted to calculate parameters for these and other BISON models that control when gaseous swelling ceases and fission gas release begins. For the low-temperature regions of the fuel dominated by the phase of uranium, microstructurally resolved simulations of pore growth and crystal deformation were performed to understand the effect of irradiation-generated crystal shape changes. Conformally meshed microstructures with pores were simulated with a crystal plasticity model and with a burnup eigenstrain model. Plastic deformation will not cause pore size to increase; burnup eigenstrain (irradiation-induced crystal shape changes) will increase the volume of existing porosity and cause it to become anisotropic in shape. Additional model development work for early-stage fission gas cluster/bubble formation in the $\gamma$ phase were performed, by coupling with defect clustering within cluster dynamics framework. Sensitivity analysis were conducted to identify the critical thermo-kinetic parameters needed for rigorous assessment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Chemo-Mechanics of α-V 2 O 5 During Lithiation and Implications for Rechargeable Battery Cathodes

Chemo-mechanical degradation of layered oxide electrodes is strongly influenced by crystallographic anisotropy, local stress evolution, and ion insertion, yet the intrinsic mechanical response of layered materials remains incompletely understood. Indeed, most prior studies have focused on polycrystalline materials but single crystals enable direct observation of coupling between anisotropic ion diffusion and mechanical response. This study aims to determine how crystallographic anisotropy and lithiation affect deformation, fracture, and mechanical properties in single-crystal V 2 O 5 , and compares this behavior with polycrystalline counterparts. Polycrystalline V 2 O 5 thin films and single-crystal α-V 2 O 5 were studied using nanoindentation, scanning electron microscopy, focused ion beam cross-sectioning, and Raman spectroscopy. Single crystals were tested in pristine and chemically lithiated states, including experiments in which crystals were first plastically deformed via nanoindentation and subsequently lithiated. Polycrystalline films exhibited significantly higher hardness and elastic modulus than single crystals. Single crystals indented normal to the exposed (001) basal plane exhibited pronounced anisotropic deformation, including directional slip, crystallographically-guided cracking, anisotropic crack propagation, interlayer separation, and shear localization. Lithiation caused substantial softening, reduced hardness and modulus, and suppressed displacement bursts during nanoindentation, while previously indented regions showed crack formation and growth upon lithiation. Mechanical behavior of α-V 2 O 5 is strongly governed by crystallographic anisotropy and further altered by lithiation, with pre-existing deformation serving as a strong driver of fracture during ion insertion. These findings illuminate the coupling among ion insertion, deformation, and fracture in layered oxides and provide a basis for understanding and mitigating mechanical failure in electrochemical energy-storage materials.

Anisotropy↗
DOE OSTI2025

Coupled phase field damage and crystal plasticity analysis of intragranular fracture: The role of crystallographic orientation and voids

Damage evolution in engineering metal alloys at the grain scale exhibits significant microstructural heterogeneity and anisotropy. These heterogeneities create local hotspots for stress and strain localization, leading to void nucleation. Crystal orientation influences the active slip systems around voids, affecting lattice rotation and potentially forming discontinuities. At low triaxiality, voids may change shape due to lower stress, rotation, elongation, and coalescence. At high triaxiality, the correlation between crystal orientation and void growth rate becomes stronger, resembling the behavior observed in isolated single crystals. Therefore, understanding the effects of crystal orientation, heterogeneous strain, and defect evolution is crucial for single crystal fracture characterization. Here, in this work, a coupled phase-field damage (PFD) and crystal plasticity (CP) model is implemented within a finite element framework to analyze crystal deformation and failure. The CP method employs a dislocation density-based constitutive model, while intragranular failure is modeled using an anisotropic PFD method. The PFD model considers both the stored energy due to elastic stretching and the energy release due to defect formation and crack formation. A single crystal Al2219 with an intracrystalline spherical void is chosen to analyze fracture. The study finds that fracture propagation is strongly correlated with crystal orientations. This coupled CP-PFD model provides accurate failure prediction in crystalline materials by incorporating the effects of crystal orientations and existing voids. This study demonstrates how the local microstructure and defects influence plastic deformation and failure mechanisms in metal alloys.

Aluminum alloy↗
DOE OSTI2022

Crystal plasticity modeling of strain-induced martensitic transformations to predict strain rate and temperature sensitive behavior of 304 L steels: Applications to tension, compression, torsion, and impact

This paper advances crystallographically-based Olson-Cohen (direct γ → α’) and deformation mechanism (indirect γ→ε→α’) phase transformation models for predicting strain-induced austenite to martensite transformation. Here, the advanced transformation models enable predictions of not only strain-path sensitive, but also of strain-rate and temperature sensitive deformation of polycrystalline stainless steels (SSs). The deformation of constituent grains in SSs is modeled as a combination of anisotropic elasticity, crystallographic slip, and phase transformation, while the hardening is based on the evolution of dislocation density and explicit shifts in phase fractions. Such grain-scale deformation is implemented within the meso-scale elasto-plastic self-consistent (EPSC) homogenization model, which is coupled with the implicit finite element (FE) method to provide a constitutive response at each FE integration point for solving boundary value problems at the macro-scale. Parameters pertaining to the hardening and transformation models within FEEPSC are calibrated and validated on a suite of data including flow curves and phase fractions for monotonic compression, tension, and torsion as a function of strain-rate and temperature for wrought and additively manufactured (AM) SS304L. To illustrate the potential and accuracy of the integrated multi-level FE-EPSC simulation framework, geometry, mechanical response, phase fractions, and texture evolution are simulated during gas-gun impact deformation of a cylinder and quasi-static tension of a notched specimen made of AM SS304L. Details of the simulation framework, comparison between experimental and simulation results, and insights from the results are presented and discussed.

304L steels↗
DOE OSTI2021

Anisotropic elastoplastic response of double-porosity media

Here we present a continuum framework to simulate fluid flow through anisotropic elastoplastic media with double porosity. Two effective stress measures σ' and δ" emerge from the thermodynamic formulation, which are energy-conjugate to the elastic and plastic components of strain, respectively. Both effective stress measures can be expressed as a combination of the total Cauchy stress σ and the average pore pressure $\bar{p}$ in the two pore scales. In the effective stress for elasticity, $\bar{p}$ is scaled with a rank-2 Biot tensor, whereas the effective stress for plasticity follows the Terzaghi form in which $\bar{p}$ is scaled by the Kronecker delta. The Biot tensor and storage coefficients are derived as functions of elasticity parameters and porosities. A mixed finite element formulation is introduced to discretize the domain and solve initial boundary-value problems. A stabilization scheme is employed on equal-order interpolation for both displacement and pressure fields throughout the entire range of drainage responses. Numerical simulations reproduce the hydromechanical response of Opalinus shale in one-dimensional consolidation tests throughout the range of primary and secondary consolidation under different external loads. Numerical simulations of the consolidation of a rectangular domain subjected to a strip load demonstrate the efficacy of the proposed stabilization scheme, as well as illustrate the impacts of stress history, mass transfer, and different pore systems on the hydromechanical response.

42 ENGINEERING↗
DOE OSTI2020

Experimental verification of a crystal plasticity-based simulation framework for predicting microstructure and geometric shape changes: Application to bending and Taylor impact testing of Zr

This paper is concerned with experimental verification of a recently developed multi-scale simulation framework for plastic deformation of metallic materials from quasi-static to impact deformation conditions. The framework is a visco-plastic self-consistent (VPSC) polycrystalline model embedded in an implicit finite element method (FE-VPSC) to provide a microstructure-sensitive constitutive response at each material point. Each material point of the FEM model is a polycrystalline aggregate with crystallographic deformation mechanisms operating at the single crystal scale with their evolving activity based on a dislocation density-based hardening law and texture. Four beams and three cylinders machined in different orientations from a textured plate of high-purity zirconium are tested quasi-statically in 4-point bending and at speeds of 100 m/s, 170 m/s and 243 m/s during Taylor impact tests, respectively. The variation in dimensional changes resulting from different sample orientations in the plate with respect to loading directions is measured for each sample. Moreover, texture and twinning characterization is performed using electron backscattered diffraction (EBSD). The deformation processes and underlying evolution of microstructure are successfully simulated using the FE-VPSC framework. In doing so, the model parameters are optimized and validated across a broad range of strain rates and temperatures. Simulation results in terms of geometrical changes and microstructural evolution are compared with the experimental measurements. The model predicts anisotropic material flow resulting from the hard-to-deform crystallographic directions, the development of gradients in texture and twinning through the geometries, tension–compression asymmetry, as well as the extent of plasticity under impact.

42 ENGINEERING↗
DOE OSTI2020

An Integrated Multiscale Experimental-Numerical Analysis on Reconsolidation of Salt-Clay Mixture for Disposal of Heat-Generating Waste (Final NEUP Technical Report)

The overall purpose of this research is to improve understanding of THMC coupling effect on the reconsolidation of granular (or crushed) salt-clay mixture used for seal systems of shafts and drifts in salt repositories. This proposed work is partially motivated by the recent work on the Waste Isolation Pilot Plant (WIPP) that shows the promising sealing capability of clay-salt mixture compared to crushed salt. In particular, primary emphasis is to develop a fully integrated multiscale experiment-numerical study to determine and explain what leads to the superior sealing ability of the clay-salt mixture. These research activities are designed to seek further understanding of (1) why clay additives may enhance the fluid trapping and (2) whether this flow barrier effect may prevail under different combinations of temperature, confining pressure, deviatoric stress and other foreseeable environmental factors. If successful, this enhanced flow trapping ability of the seal provides significant improvement to the seal and repository performance and therefore make the repository safer in the long-term. The experiment component includes microstructural investigation and macroscopic tests on a reconsolidated salt-clay mixture. In the microstructural study, the goal is to (1) characterize microscopic distributions of distinct phases (e.g., clay, salt crystal boundaries, trapped brine, and pore) to examine the connectivity of the pore network inside the salt-clay mixture with different amounts of clay additive and moisture content and (2) analyze multiscale imaging data to reconstruct the polycrystalline microstructures for numerical simulations. Meanwhile, macroscopic tests are performed to analyze how clay alters the failure/creep mechanisms in the salt-clay mixture. Microscopic and macroscopic experimental observations will both be used to calibrate and validate a multiscale model that explicitly simulates the capillary and multiphase flow in the connected pores and the deformation due to the presence of intra-crystalline brine at the pore scale via a new polyhedral discrete element–lattice Boltzmann method (DEM-LBM) coupling model. The pore-scale simulations are homogenized via an upscaling procedure that converts pore-scale information (e.g. force exerted on grain boundary, sliding, pressure-solution) to continuum measures (e.g. Cauchy stress, Darcy’s flow) at each integration point in the macroscopic multiphase TMHC model. This multiscale scheme will allow coupling be- tween high-fidelity simulations of brine-salt-clay interaction and the macroscopic TMHC model. The multiscale model helps the understanding of how the trapped brine inclusion affects the pressure-solution mechanism with the presence of clay and moisture. This work brings new insight into the sealing capacity of salt-clay mixture under elevated temperature over a long period of time - a key to evaluating the potential of salt-clay mixture usage for salt repositories.

42 ENGINEERING↗