Plasticity of Crystals and Interfaces

We use a texture component crystal plasticity finite element method for the simulation of plane strain compression (maximum thickness reduction 95%) of a ferritic stainless steel (X6Cr17, AISI 430, 1.4016). The method incorporates the graded hot band texture of the starting material and predicts the development of the orientation distribution during forming in the surface and in the center layer considering 24 slip systems.

We discuss methods to map crystallographic textures in crystal plasticity finite element simulations. Fourier-type series expansion methods which use spherical harmonic library functions as well as the direct pole figure inversion methods are not well suited to reproduce texture information in a sufficiently localized spherical form onto finite element grids. Mathematically compact Gauss-shaped spherical texture components represent a better approach for including textures in finite element models since they represent an excellent compromise between discreteness (spherical localization), compactness (simple functions), mathematical precision (very good approximation also of complex orientation distribution functions already with small sets of texture components), scalability (the number of used texture components can be systematically varied according to the desired exactness of the texture fit), conceptual simplicity (simple mathematical handling), and physical significance (texture components can be directly linked to characteristic metallurgical mechanisms). The use of texture component functions has also advantages over the use of large sets of discrete single orientations with equal scatter and height since they are more compact, practical, and provide better physical insight into microstructural mechanisms and composition sensitive effects. The article presents a new approach for the mathematical reproduction of such crystallographic texture components in crystal plasticity finite element simulations. It explains in some detail why they are particularly suited for this purpose and how they can be used to map and recover textures in/from plasticity simulations.

A texture component crystal plasticity finite element method (TCCP-FEM) is used for the simulation of cup drawing of a ferritic stainless steel sheet (X6Cr17, AISI 430, EN 1.4016). The simulation includes the through-thickness texture gradient of the starting hot band. It predicts the development of the orientation distribution and the earing profile during cup forming considering 48 slip systems (12{1 1¯ 0}〈1 1 1〉, 12{1 1 2¯}〈1 1 1〉, 24{123¯}〈1 1 1〉). The earing profiles are compared to FE results obtained by use of a Hill 48 yield surface and to experimental data.

The mechanical response of engineering materials evaluated through continuum fracture mechanics typically assumes that a crack or void initially exists, but it does not provide information about the nucleation of such flaws in an otherwise flawless microstructure. How such flaws originate, particularly at grain (or phase) boundaries is less clear. Experimentally, “good” vs. “bad” grain boundaries are often invoked as the reasons for critical damage nucleation, but without any quantification. The state of knowledge about deformation at or near grain boundaries, including slip transfer and heterogeneous deformation, is reviewed to show that little work has been done to examine how slip interactions can lead to damage nucleation. A fracture initiation parameter developed recently for a low ductility model material with limited slip systems provides a new definition of grain boundary character based upon operating slip and twin systems (rather than an interfacial energy based definition). This provides a way to predict damage nucleation density on a physical and local (rather than a statistical) basis. The parameter assesses the way that highly activated twin systems are aligned with principal stresses and slip system Burgers vectors. A crystal plasticity-finite element method (CP-FEM) based model of an extensively characterized microstructural region has been used to determine if the stress–strain history provides any additional insights about the relationship between shear and damage nucleation. This analysis shows that a combination of a CP-FEM model augmented with the fracture initiation parameter shows promise for becoming a predictive tool for identifying damage-prone boundaries.

The mechanical response of engineering materials evaluated through continuum fracture mechanics typically assumes that a crack or void initially exists, but it does not provide information about the nucleation of such flaws in an otherwise flawless micro-structure.  How such flaws originate, particularly at grain (or phase) boundaries is less clear. Experimentally, ‘‘good” vs. ‘‘bad” grain boundaries are often invoked as the reasons for critical damage nucleation, but without any quantification. The state of knowledge about deformation at or near grain boundaries, including slip transfer and heterogeneous deformation, is reviewed to show  that little work has been done to examine how slip interactions can lead to damage nucleation. A fracture initiation parameter developed recently for a low ductility model material with limited slip systems provides a new definition of grain boundary character based upon operating slip and twin systems (rather than an interfacial energy based definition). This provides a way to predict damage nucleation density on a physical and local (rather than a statistical) basis. The parameter assesses the way that highly activated twin systems area ligned with principal stresses and slip system Burgers vectors. A crystal plasticity-finite element method (CP-FEM) based model of an extensively characterized microstructural region has been used to determine if the stress–strain history provides any additional insights about the relationship between shear and damage nucleation.

We discuss methods to map crystallographic textures in crystal plasticity finite element simulations. Fourier-type series expansion methods which use spherical harmonic library functions as well as the direct pole figure inversion methods are not well suited to reproduce texture information in a sufficiently localized spherical form onto finite element grids. Mathematically compact Gauss-shaped spherical texture components represent a better approach for including textures in finite element models since they represent an excellent compromise between discreteness (spherical localization), compactness (simple functions), mathematical precision (very good approximation also of complex orientation distribution functions already with small sets of texture components), scalability (the number of used texture components can be systematically varied according to the desired exactness of the texture fit), conceptual simplicity (simple mathematical handling), and physical significance (texture components can be directly linked to characteristic metallurgical mechanisms). The use of texture component functions has also advantages over the use of large sets of discrete single orientations with equal scatter and height since they are more compact, practical, and provide better physical insight into microstructural mechanisms and composition sensitive effects. The article presents a new approach for the mathematical reproduction of such crystallographic texture components in crystal plasticity finite element simulations. It explains in some detail why they are particularly suited for this purpose and how they can be used to map and recover textures in/from plasticity simulations.

We investigated the hydrogen embrittlement mechanism in an interstitially carbon alloyed equimolar CoCrFeMnNi high-entropy alloy (HEA) through low strain rate tensile testing under in-situ hydrogen charging. The tensile ductility was significantly reduced by hydrogen charging. The failure mode of the interstitial HEA in presence of hydrogen was a combination of intergranular and transgranular fracture as well as microvoid coalescence. Aggregated nano-carbides act as potential sites for crack initiation. These findings show that the carbon alloyed equimolar high-entropy alloy is susceptible to hydrogen embrittlement.

This is a physics-based constitutive model of dislocation glide in metals that explicitly accounts for the redistribution of dislocations due to their motion. The model parameterizes the complex microstructure by dislocation densities of edge and screw character, which either occur with monopolar properties, i.e. a single dislocation with positive or negative line sense, or with dipolar properties, i.e. two dislocations of opposite line sense combined. The advantage of the model lies in the description of the dislocation density evolution, which comprises the usual rate equations for dislocation multiplication and annihilation, and formation and dissociation of dislocation dipoles. Additionally, the spatial redistribution of dislocations by slip is explicitly accounted for. This is achieved by introducing an advection term for the dislocation density that turns the evolution equations for the dislocation density from ordinary into partial differential equations. The associated spatial gradients of the dislocation slip render the model nonlocal. The model is applied to wedge indentation in single-crystalline nickel. The simulation results are compared to published experiments (Kysar et al., 2010) in terms of the spatial distribution of lattice rotations and geometrically necessary dislocations. In agreement with experiment, the predicted dislocation fluxes lead to accumulation of geometrically necessary dislocations around a vertical geometrical border with a high orientation gradient below the indenter that is decisive for the overall plastic response. A local model variant without dislocation transport is not able to predict the influence of this geometrical transition zone correctly and is shown to behave markedly softer.

This is a study of plastic strain localization, surface roughening and of the origin of these phenomena in polycrystals. An oligocrystal aluminum sample with a single quasi-2D layer of coarse grains is plastically deformed under uniaxial tensile loading. During deformation, the history of strain localization, surface roughening, microstructure and in-grain fragmentation is carefully recorded. Using a crystal plasticity finite element model, corresponding high-resolution simulations are conducted. A series of comparisons identifying aspects of good and of less good match between model predictions and experiments is presented. The study suggests that the grain topology and microtexture have a significant influence on the origin of strain heterogeneity. Moreover, it suggests that the final surface roughening profiles are related both to the macro strain localization and to the intra-grain interaction. Finally slip lines observed on the surface of the samples are used to probe the activation of slip systems in detail. The study concludes with an assessment of the limitations of the crystal plasticity model.

This is a study of plastic strain localization, surface roughening and of the origin of these phenomena in polycrystals. An oligocrystal aluminum sample with a single quasi-2D layer of coarse grains is plastically deformed under uniaxial tensile loading. During deformation, the history of strain localization, surface roughening, microstructure and in-grain fragmentation is carefully recorded. Using a crystal plasticity finite element model, corresponding high-resolution simulations are conducted. A series of comparisons identifying aspects of good and of less good match between model predictions and experiments is presented. The study suggests that the grain topology and microtexture have a significant influence on the origin of strain heterogeneity. Moreover, it suggests that the final surface roughening profiles are related both to the macro strain localization and to the intra-grain interaction. Finally slip lines observed on the surface of the samples are used to probe the activation of slip systems in detail. The study concludes with an assessment of the limitations of the crystal plasticity model.

The co-deformation and shear localization in heterophase alloys is studied using two-dimensional crystal plasticity finite element simulations on plane strain compressed Cu–Ag and Cu–Nb metal matrix composites. The aim is to study the fundamentals of micromechanics, co-deformation and shear banding in materials with heterophase interfaces. It is observed that, depending on the initial orientations of the crystals, co-deformation of the constituent heterophases often proceeds via collective mechanisms, i.e. by pronounced shear banding triggered by stress concentration at the interfaces. This phenomenon leads to highly localized strains within the bands, exceeding the average strain in part by two orders of magnitude. Shear band development is related to the inherent mechanical properties of each crystal
and also to the properties of the abutting crystals. The predicted topology and nature of the cross-phase shear bands, i.e. the extreme local strains, significant bending of the interface regions, and sharp strain localization that propagates across the interfaces, agree well with experimental observations in cold-rolled composites. The simulations reveal that cross-phase shear banding leads to large and highly localized values of stress and strain at heterophase interfaces. Such information is essential for a better understanding of the micromechanical boundary conditions inside co-deformed composites and the associated shear-induced chemical mixing.

Plasticity in heterogeneous materials with small domains is governed by the interactions and reactions of dislocations and interfaces. These include reactions of existing dislocations, as well as the nucleation of dislocations at an interface. The rational for interface dominated plasticity is simple: dislocations glide through the single crystal domain with relative ease, but pile-up at interfaces, so that interface reactions become a critical step in continuing plastic deformation.
While the details of dislocation reactions at interfaces take place at the atomic scale, and the behavior of dislocations in bulk is most accurately modeled by discrete dislocation dynamics, both of these models are much too expensive and impractical for analyzing the resulting bulk behavior. The need for a continuum framework for describing the plasticity across crystal interfaces, including the ubiquitous size effects, is acute.
Recently developed size-dependent crystal plasticity theory [Mesarovic et al. 2010 J. Mech. Phys. Solids 58, 311-29] employs the representation of the singular part of dislocation pile-up boundary layers as superdislocation boundary layers, or equivalently, as jumps in slip at the boundary, but internal to the crystal. These boundary superdislocations exist on two sides of an interface and react or combine to lower the total energy under certain conditions.
Using this theory, we obtain solutions to simple problems of single-slip and double-slip shear of sandwiched thin film. Then, we compare the results with available discrete dislocation simulations.