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At least 271 records · Page 15

A general kinetic framework for dislocation mobility derived from probabilistic cellular automaton simulations of the kink-pair mechanism

Dislocation mobility laws are essential components of dislocation-density-based crystal plasticity models. For dislocations governed by the kink-pair mechanism, however, existing formulations are typically limited to specific regimes due to the com plex interplay between stochastic kink-pair nucleation and lateral kink migration. In this work, we develop a general kinetic framework that expresses the average dislocation velocity as a function of mechanism-level variables: positive/negative kink pair nucleation rates, kink migration velocity, dislocation segment length, critical kink-pair width, and kink height. Probabilis tic cellular automaton simulations are used to capture the behavior of conceptual dislocation segments between the limiting conditions of migration outpacing nucleation on the one end and nucleation outpacing migration on the other. An elemen tary functional form that captures the system dynamics is suggested and fitted against the simulation results. This framework remains valid for arbitrary combinations of the six variables and is, therefore, compatible with any admissible constitutive re lations that describe their stress and temperature dependence. Comparisons with established approaches and experimental results confirm the robustness and physical consistency of the formulation, making it broadly applicable to material systems in which dislocation motion is governed by the kink-pair mechanism.

36 MATERIALS SCIENCE↗

Simulated effect of defect volume and location on very high cycle fatigue of laser beam powder bed fused AlSi10Mg

This study quantifies the interaction between volumetric defect location and size on the very high cycle fatigue (VHCF) of laser beam powder bed fused (LB-PBF) AlSi10Mg. Crystal plasticity finite element method (CPFEM) simulations were used to investigate the effects of defect location and size on the driving force for crack initiation. The CPFEM model was calibrated against uniaxial and cyclic experimental data of LB-PBF AlSi10Mg. Defect characteristics were informed by experimental data from the specimens produced in various geometries to create realistic representative volume elements (RVEs) with equivalent volume fractions of defects. By embedding defects of varying sizes and locations within the RVEs, fatigue indicator parameters (FIPs) were calculated to analyze the impact of defects’ characteristics on fatigue performance. Different combinations of defect volume and locations were generated for various microstructure instantiations, providing insight into extreme value fatigue responses. Larger defect volumes located on free surfaces consistently generated the highest FIPs, suggesting defect size and boundary proximity intensify stress concentration effects. RVEs with multiple smaller defects produced lower FIPs than those with single large critical defects. These findings underscore the critical role of defect characteristics on fatigue life, providing a foundation for future predictive modeling in fatigue-sensitive AM applications.

AlSi10Mg↗

Stress localization investigation of additively manufactured GRCop-42 thin-wall structure

A full-field crystal plasticity (CP) framework is presented for the GRCop-42 alloy to study microscopic mechanical behavior and local stress heterogeneities. The microstructures of additively manufactured (AM) materials are often unique relative to conventionally processed materials, and the local thermal histories drive these differences during the build process. These thermal histories depend on the process parameters (laser power, scan speed, and scan strategy) and the part geometry. Prior research has shown that the mechanical properties of thin-walled structures can vary significantly with wall thickness due to changes in the thermal boundary conditions during manufacturing. It is, therefore, desirable to perform CP simulations based on the phenomenological constitutive model to predict the local mechanical responses induced by microstructural heterogeneities. This work generates representative microstructures based on experimentally collected grain information (i.e., texture) for grain scale stress analysis, and the material constitutive parameters are calibrated using the experimental mechanical testing data. Here, we specifically investigated the effect of crystallographic texture and grain morphologies on the size-dependent mechanical properties of AM GRCop-42. The selection of appropriate material properties for implementing an effective free surface boundary condition and the influence of adjacent buffer layers are also discussed. Analysis of local field results reveals a strong correlation between stress localization and the initial grain orientation. However, no significant relationship between the misorientation of the individual adjacent grains and the average misorientation is observed.

36 MATERIALS SCIENCE↗

Prediction of softening kinetics and recrystallization texture in non-isothermally annealed bulged tubes using CPFEM and CA models

A hierarchically coupled cellular automata (CA) model, crystal plasticity finite element method (CPFEM), and thermal finite element (FE) model is developed to predict the softening kinetics of the bulged steel tube during non-isothermal annealing. Through the developed model, the kinetics of softening mechanisms including static recovery (SRV) and static recrystallization (SRX), as well as the recrystallization texture are predicted. Later, the Johnson-Mehl-Avrami-Kohnogorov (JMAK) model based on the predicted SRX data is developed to interpret the recrystallization behavior of the material. To perform this study, diverse experimental tests including tube hydroforming (THF), annealing, uniaxial tensile test, hardness test, as well as microstructure observations through optical microscopy and Electron Backscatter Diffraction (EBSD) tests on steel tube are performed. The obtained experimental data are utilized to calibrate and verify the implemented CPFEM model for simulation of THF process, thermal FE model for prediction of the local temperature over annealing time, and CA algorithm for modeling of the softening kinetics and texture evolution throughout the annealing process. The study shows that the predicted deformation characteristics, softening kinetics, recrystallization texture and temperature profile during non-isothermal annealing are in good agreement with experimental data. During the annealing process, a total of four stages for the kinetics of softening mechanisms is observed: No softening; SRV only; SRV dominant; and SRX dominant. During the progress of SRX, the behavior of recrystallization is abruptly changed, confirming that two different mechanisms are controlling the kinetics of transformation.

36 MATERIALS SCIENCE↗

Effect of slip transmission at grain boundaries in Al bicrystals

In this work, the effect of slip transfer on the deformation mechanisms of Al bicrystals was explored using a rate-dependent dislocation-based crystal plasticity model. Three different types of grain boundaries (GBs) were included in the model by modifying the rate of dislocation accumulation near the GB in the Kocks-Mecking law, leading to fully-opaque (dislocation blocking), fully-transparent and partially-transparent GBs. In the latter, slip transmission is only allowed in pairs of SS in neighbor grains that are suitably oriented for slip transfer according to the Luster-Morris parameter. Modifications of the GB character led to important changes in the deformation mechanisms at the GB. In general, bicrystals with fully-opaque boundaries showed an increase in the dislocation density near the GB, which was associated with an increase in the Von Mises stress. In contrast, the dislocation pile-ups and the stress concentration were less pronounced in the case of partially-transparent boundaries as the slip in one grain can progress into the next grain with some degree of continuity. No stress concentrations were found at these boundaries for fully-transparent boundaries, and there was continuity of strain across the boundary, which is not typical of most experimentally observed GBs. Simulations of ideal bicrystals oriented for favorable slip transfer on the most highly favored slip system in grains with high Schmid factors for slip transfer depends on the number of active SS in operation in the neighborhood and that most boundaries will lead to nearly opaque conditions while some boundaries will be transparent. Finally, the model was applied to a particular experimentally observed GB in which slip transfer was clearly operating indicating that the model predicted a nearly transparent GB.

36 MATERIALS SCIENCE↗

Development of grain-scale slip activity and lattice rotation fields in Inconel 718

Using a combination of in-situ high-resolution digital image correlation (HR-DIC), Heaviside-DIC method (H-DIC), and crystal plasticity finite element (CPFE), we investigate the evolution of intragranular lattice rotations and slip activity during monotonic and cyclic loading in a high performance, polycrystalline face centered cubic material. The CPFE employs a quasi-3D model microstructure, which is a highly resolved mirror representation of the experimental in-situ test sample. In agreement, the measurements and calculations reveal that most grains, regardless of their size and lattice orientation, develop intragranular lattice rotation gradients that span the grain. For a small cluster of grains on the deformed material, we perform HR-DIC analysis of slip lines to demonstrate agreement in the active slip systems and changes in this local slip activity across the individual grains. The combined analysis reveals that deforming grains are divided into sub-granular regions of uniform lattice rotation and these regions are most often associated with only one or two active slip systems. The gradient lines that divide them correspond to changes in the predominant slip system. The model is used to examine the evolution of intragranular lattice rotation in a single fully reversed tension-compression cycle. The calculations indicate that intragranular gradients intensify during the reverse loading path as nearest neighboring regions appear to shed lattice rotation, increasing the lattice rotation in some regions, while shutting down rotation in neighboring regions. So these findings provide insight into the irreversible changes that develop within deforming grains at the scale of the grain, particularly the heterogeneous development of intragranular lattice rotation in early stages of deformation, which could serve as precursors to localization.

36 MATERIALS SCIENCE↗

Nanoindentation of Micrograins in Polycrystals under Multiaxial Stress: Control of Abrupt & Stochastic Plastic Events

Deforming objects in the world of the small has proven a much more complex task than just bending a common-sized object like a spoon. Over the last decade, it has become clear that the application of stress on micron-sized objects, such as micropillars, leads to abrupt and stochastic plastic strain jumps that do not satisfy Weibull statistics (as expected for uncorrelated defect yielding) but instead seem to follow highly wide, power-law distributions, pointing towards cooperative dislocation plasticity. Are power-law distributed plastic events the rule or the exception in crystals? If the rule, can we design protocols to control and suppress them in order to achieve deterministic and smooth microforming processes? We propose to combine experiments and theory to unravel the mysteries of abrupt microplastic deformation in a natural dislocation environment: micron-sized grains (\micrograins") of polycrystals. We propose a novel experimental design that utilizes nanoindentation and 4-point bending techniques on the substrate of polycrystalline thin films of two typical FCC metals (Al and Cu), and make concrete theoretical conjectures, based on intuition built from previous theoretical and experimental efforts in micropillar compression and nanoindentation. Based on a wide set of observations over the last decade, we put forward two distinct hypotheses that we propose to investigate in both theory and experiments: Our first conjecture is that crystal plasticity in the central region of micron-sized grains has micropillar-like stochastic features: power-law plastic strain jumps at stresses above the macroscale yield strength, displaying strong size and rate effects. We will demonstrate this similarity in spherical nanoindentation experiments in the central-region of multi-orientation grains of Al and Cu thin films. Al and Cu are selected for their disparity in stacking fault energy and consequently, their different propensity for cross-slip relaxation; however, our protocol may be applied to any crystalline material of technological interest. We will test our hypothesis by performing two-dimensional extended discrete dislocation plasticity (2.5D-DDP) simulations, inspired by comparable successful studies of micropillar plasticity, and extended to model nanoindentation with two slip systems and on a surface of a bicrystal with microhard grain-boundaries (GB), ie. not allowing dislocation absorption (116). Our model will include effective three dimensional dislocation mechanisms such as dislocation multiplication and double-cross-slip assisted glide. Second, we hypothesize that the application of uniform in-plane stress on our thin films below the yield point can smoothen the micrograin plastic response during nanoindentation. On a technological level, we propose that indentation-induced localization (sink-in) may be diminished by the application of concurrent in-plane stress that activates slow, viscoplastic relaxations near GBs. We aim to demonstrate our hypothesis through a 4-point bending apparatus that introduces a homogeneous in-plane stress state before indentation. We will perform simulations of a coarse-grained mesoscale theory of plasticity in a system with microhard GBs, benchmarked through 2.5D-DDP simulations, which will capture the effects of slow viscoplastic relaxations. Our nanoindentation abrupt event statistics studies, either in the micrograin interior or near GBs, will be correlated to direct observations of induced surface dislocation microstructures. For we will use TEM-based methods (PACOM/TKD) in combination with EBSD. Indents placed in the center of grains will be analyzed based on the orientation of the grain, while those near to GBs will be analyzed based on the orientation of each grain, the distance from the GB and the 5 degrees of freedom of the GB.

36 MATERIALS SCIENCE↗

High strain-rate strength response of single crystal tantalum through in-situ hole closure imaging experiments

The properties of crystalline materials often depend on directionality and operating conditions. Specifically, the strength of materials can depend anisotropically on crystal direction and the loading condition. To probe these effects, a preliminary series of high strain-rate (> 105/s) strength plate-impact hole closure experiments were performed on high purity single crystal Tantalum cubes. The orientation of the single crystals with respect to impact/loading were varied to provide data to inform crystal plasticity modeling efforts. The experiments consist of in-situ high-resolution X-ray radiographic imaging of the hole collapse under dynamic compression conditions to infer the material strength via its resistance to closure at increasing levels of plastic strain. The experiments are compared against hydrocode simulation predictions. Here, a comparison with simple elastic perfectly plastic strength model predictions is presented to elucidate the response of the different crystal orientations at high strain-rate and large plastic strains.

36 MATERIALS SCIENCE↗

Core energies of dislocations in bcc metals

Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to 1 2 ( 111 ) and ( 100 ) dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and α -Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the 1 2 ( 111 ) { 110 } dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of ( 100 ) { 110 } junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed ( 111 ) directions. Overall, our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity.

36 MATERIALS SCIENCE↗

3d Crystallographic Orientation of Olivine in Bjurböle Chondrules

The crystallographic orientations of chondrule minerals can provide important insights into their formation and deformational history. For example, the orientations of the olivine bars and surrounding rim in barred olivine chondrules provide information and on the conditions of crystallization and the orientations and shapes of olivines within porphritic chondrules can record the reactions with the surrounding nebular gas during chondrule formation. Later deformation on the parent body can cause crystal-plastic deformation of chondrule minerals that is evident through their intracrystalline lattice misorientations. Typically these crystal orientations and lattice misorientations are determined using electron backscatter diffraction (EBSD) on thin sections but this gives only a 2D picture for what is actually a 3D texture. While it is possible to combine EBSD with serial sectioning to build a 3D dataset of texture, this is a destructive, time-intensive process. A recent technological development that enables non-destructive, 3D crystallographic orientation measurement is X-ray diffraction contrast tomography (DCT), which uses the X-ray diffraction of the crystal lattice to determine orientation. Originally only possible using monochromatic X-ray beams at 3rd generation synchrotron light sources, DCT has been recently adapted to polychromatic sources of laboratory X-ray microscopes (referred to as Lab-DCT). Up to this point LabDCT has only been applied to large, well-formed crystals of high symmetry (i.e., metals), but we recently acquired DCT datasets for a pair Bjurböle chondrules to determine the applicability of the technique to natural, mutlimineralic samples composed predominately of olivine (i.e., chondrules).

Hanna, R. D.↗

A new micromechanics based full field numerical framework to simulate the effects of dynamic recrystallization on the formability of HCP metals

This work presents a new full-field, efficient and mesh-free numerical framework to model microstructure evolution, dynamic recrystallization (DRX) and formability in hexagonal closed-packed (HCP) metals such as magnesium alloys at warm temperatures. A rate tangent-fast Fourier transform-based elasto-viscoplastic crystal plasticity constitutive model for HCP metals (RTCP-FFT-HCP) is coupled with a probabilistic cellular automata (CA) approach to model DRX (CA-DRX). Furthermore, this new model is coupled with the Marciniak-Kuczynski (M-K) approach to model formability of magnesium alloys at elevated temperatures. The RTCP-FFT-HCP model computes macro stress-strain, twinning volume fraction, micromechanical fields, texture evolution and local dislocation density. Nucleation of new grains and their subsequent growth is modeled using the cellular automata approach with probabilistic state switching rule. First, the proposed RTCP-FFT-HCP model is validated by comparing the predicted stress-strain responses and texture evolution under uniaxial tension and compression with experimental measurements for AZ31 sheet alloy at room temperature. The coupled CA-RTCPFFT-HCP model is further validated by comparing the predicted stress-strain responses and texture evolution in uniaxial compression with experimental measurements at 100 °C, 200 °C and 300 °C for the AZ31 sheet alloy. Next, the forming limit diagrams (FLDs) with and without including the effects of DRX are simulated at 100 °C, 200 °C and 300 °C for AZ31 sheet alloy. The predicted FLDs with DRX show very good agreement with the experimental measurements and clearly demonstrate the need for an accurate DRX model. The study reveals that the DRX strongly affects the deformed grain structure, grain size and texture evolution and also highlights the importance accounting for DRX during FLD simulations at high temperatures.

36 MATERIALS SCIENCE↗

Non-local large-strain FFT-based formulation and its application to interface-dominated plasticity of nano-metallic laminates

Here, this paper presents a novel formulation and its robust numerical implementation of strain-gradient (SG) crystal plasticity within a large-strain (LS) elasto-viscoplastic (EVP) fast Fourier transform (FFT)-based micromechanical model. The resulting non-local SG-LS-EVPFFT formulation is used to model and understand the process of kink band formation during layer-parallel compression of nano-metallic laminates (NMLs). NMLs are layered composites with nanoscale thicknesses, thus requiring consideration of the interaction between dislocations and interfaces within the micromechanical model. The length-scale parameter of the SG model is calibrated by simulating a double pile-up and comparing predictions to analytical solution. This required new expressions for the defect energy, resulting in more accurate double pile-up predictions. The calibrated SG-LS-EVPFFT model is then used to simulate layer-parallel compression of copper-niobium NML. Formation of kink bands is predicted, and the model is used to rationalize the microscopic mechanisms enabling the formation process. It is found that accumulation of dislocations at interfaces leads to activation of layer-parallel slip, which in turn leads to kink band formation.

36 MATERIALS SCIENCE↗

Correlating dislocation structures to basal and prismatic slip bands near grain boundaries in tensile-tested Mg–4Al using a multiscale electron microscopy approach

Dislocation structures where basal and prismatic slip bands meet grain boundaries in tensile-tested Mg with 4 wt% Al (Mg–4Al) were studied using a multiscale electron microscopy approach to explore the assumptions made for the dislocation pileup theory: a) slip bands consist of dislocation arrays piling up near grain boundaries, and b) stress concentration in the adjacent grain is solely caused by dislocation pileup. After post-testing electron backscatter diffraction (EBSD) scans, focused-ion-beam (FIB) lift-out specimens were prepared from regions of interest so that the specimen plane is parallel to the bulk sample surface to allow for direct correlation between mesoscale and microscale characterization. High dislocation density and the dislocation arrays in the slip bands corroborated with the first assumption. Evidence of plastic deformation in all grains, however, showed that the second assumption was false. Additionally, dislocation structures including crystal rotation boundaries and dislocations dissociating to the basal plane provide additional stress relief mechanisms near grain boundaries that are not accounted for in many crystal plasticity models, which requires auxiliary models to more accurately predict the stress and strain distribution in a microstructure.

36 MATERIALS SCIENCE↗

Hard superellipse phases: particle shape anisotropy & curvature

In this work, we report computer simulations of two-dimensional convex hard superellipse particle phases vs. particle shape parameters including aspect ratio, corner curvature, and sidewall curvature. Shapes investigated include disks, ellipses, squares, rectangles, and rhombuses, as well as, shapes with non-uniform curvature including rounded squares, rounded rectangles, and rounded rhombuses. Using measures of orientational order, order parameters, and a novel stretched bond orientational order parameter, we systematically identify particle shape properties that determine liquid crystal and crystalline phases including their coarse boundaries and symmetry. We observe phases including isotropic, nematic, tetratic, plastic crystals, square crystals, and hexagonal crystals (including stretched variants). Our results catalog known benchmark shapes, but include new shapes that also interpolate between known shapes. Our results indicate design rules for particle shapes that determine two-dimensional liquid, liquid crystalline, and crystalline microstructures that can be realized via particle assembly.

42 ENGINEERING↗

Computational thermomechanics for crystalline rock. Part II: Chemo-damage-plasticity and healing in strongly anisotropic polycrystals

We present a thermal–mechanical–chemical-phase field model that captures the multi-physical coupling effects of precipitation creeping, crystal plasticity, anisotropic fracture, and crack healing in polycrystalline rock at various temperature and strain-rate regimes. This model is solved via a fast Fourier transfer solver with an operator-split algorithm to update displacement, temperature and phase field, and chemical concentration incrementally. In nuclear waste disposal in salt formation, brine inside the crystal salt may migrate along the grain boundary and cracks due to the gradient of interfacial energy and pressure. This migration has a significant implication on the permeability evolution, creep deformation, and crack healing within rock salt but is difficult to incorporate implicitly via effective medium theories compared with computational homogenization. As such, we introduce a thermodynamic framework and a corresponding computational implementation that explicitly captures the brine diffusion along the grain boundary and crack at the grain scale. Meanwhile, the anisotropic fracture and healing are captured via a high-order phase field that represents the regularized crack region in which a newly derived non-monotonic driving force is used to capture the fracture and healing due to the solution–precipitation. Numerical examples are presented to demonstrate the capacity of the thermodynamic framework to capture the multiphysics material behaviors of rock salt.

42 ENGINEERING↗

Microstructural Characterization and Simulation of High Temperature Inelastic Deformation and Fracture of Al-Li 2070

A combined experimental and simulation investigation is carried out to characterize the high temperature deformation behavior of a recently developed Al-Li alloy, AA2070, over a temperature range including typical forging temperatures. Focus is placed on providing explanations for the temperature-dependent plastic and fracture behavior observed for this material using macroscale tensile tests, microscale imaging and analysis, and physics-based micromechanical modeling. It is shown that AA2070 experiences non-monotonic elongation to failure with a rise in temperature. Detailed fractography and microstructural analysis, including dynamic recrystallization analysis, provide insight into this interesting and practically useful behavior. In addition, a validated crystal plasticity model is called upon to explain the unique texture observed in the necked region of the ductile tensile specimen. The insights provided by this investigation will allow improved design of high temperature forming operations for AA2070 and similar alloys which can extend the application of third generation Al-Li alloys.

36 MATERIALS SCIENCE↗