High strain gradient plasticity associated with wedge indentation into face-centered cubic single crystals: Geometrically necessary dislocation densities

Experimental studies on indentation into face-centered cubic (FCC) single crystals such as copper and aluminum were performed to reveal the spatially resolved variation in crystal lattice rotation induced due to wedge indentation. The crystal lattice curvature tensors of the indented crystals were calculated from the in-plane lattice rotation results as measured by electron backscatter diffraction (EBSD). Nye's dislocation density tensors for plane strain deformation of both crystals were determined from the lattice curvature tensors. The least L²-norm solutions to the geometrically necessary dislocation densities for the case in which three effective in-plane slip systems were activated in the single crystals associated with the indentation were determined. Results show the formation of lattice rotation discontinuities along with a very high density of geometrically necessary dislocations.     

A cyclic plasticity model for single crystals

The Armstrong–Frederick type kinematic hardening rule was invoked to capture the Bauschinger effect of the cyclic plastic deformation of a single crystal. The yield criterion and flow rule were built on individual slip systems. Material memory was introduced to describe strain range dependent cyclic hardening. The experimental results of copper single crystals were used to evaluate the cyclic plasticity model. It was found that the model was able to accurately describe the cyclic plastic deformation and properly reflect the dislocation substructure evolution. The well-known three distinctive regimes in the cyclic stress–strain curve of the copper single crystals oriented for single slip can be reproduced by using the model. The model can predict the enhanced hardening for crystals oriented for multislip, showing the model's ability to describe anisotropic cyclic plasticity. For a given loading history, the model was able to capture not only the saturated stress–strain response but also the detailed transient stress–strain evolution. The model was used to predict the cyclic plasticity under a high–low loading sequence. Both the stress–strain responses and the microstructural evolution can be appropriately described through the slip system activation.     

Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis

Mechanism-based discrete dislocation plasticity is used to investigate the effect of size on micron scale crystal plasticity under conditions of macroscopically homogeneous deformation. Long-range interactions among dislocations are naturally incorporated through elasticity. Constitutive rules are used which account for key short-range dislocation interactions. These include junction formation and dynamic source and obstacle creation. Two-dimensional calculations are carried out which can handle high dislocation densities and large strains up to 0.1. The focus is laid on the effect of dimensional constraints on plastic flow and hardening processes. Specimen dimensions ranging from hundreds of nanometers to tens of microns are considered. Our findings show a strong size-dependence of flow strength and work-hardening rate at the micron scale. Taylor-like hardening is shown to be insufficient as a rationale for the flow stress scaling with specimen dimensions. The predicted size effect is associated with the emergence, at sufficient resolution, of a signed dislocation density. Heuristic correlations between macroscopic flow stress and macroscopic measures of dislocation density are sought. Most accurate among those is a correlation based on two state variables: the total dislocation density and an effective, scale-dependent measure of signed density.     

Dynamics of texture evolution in face-centered cubic polycrystals

Texturing of polycrystals under slip-dominated plastic deformation is driven by reorientation velocity fields that arise from the lattice spin that accompanies restricted slip. Here, the dynamics of reorientation velocity fields are analyzed to isolate mechanisms by which textures develop and dissipate. Two tools are introduced to enable this analysis: linear stability analysis to assess behavior of equilibrium orientations, and a parametrization of lattice spins to enable analysis of fields without equilibria. This toolkit is applied to face-centered cubic (FCC) polycrystals and sheds new insight into texture development under three representative deformation modes: plane strain compression, pure shear and simple shear.     

A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals

A phase-field theory of dislocation dynamics, strain hardening and hysteresis in ductile single crystals is developed. The theory accounts for: an arbitrary number and arrangement of dislocation lines over a slip plane; the long-range elastic interactions between dislocation lines; the core structure of the dislocations resulting from a piecewise quadratic Peierls potential; the interaction between the dislocations and an applied resolved shear stress field; and the irreversible interactions with short-range obstacles and lattice friction, resulting in hardening, path dependency and hysteresis. A chief advantage of the present theory is that it is analytically tractable, in the sense that the complexity of the calculations may be reduced, with the aid of closed form analytical solutions, to the determination of the value of the phase field at point-obstacle sites. In particular, no numerical grid is required in calculations. The phase-field representation enables complex geometrical and topological transitions in the dislocation ensemble, including dislocation loop nucleation, bow-out, pinching, and the formation of Orowan loops. The theory also permits the consideration of obstacles of varying strengths and dislocation line-energy anisotropy. The theory predicts a range of behaviors which are in qualitative agreement with observation, including: hardening and dislocation multiplication in single slip under monotonic loading; the Bauschinger effect under reverse loading; the fading memory effect, whereby reverse yielding gradually eliminates the influence of previous loading; the evolution of the dislocation density under cycling loading, leading to characteristic ‘butterfly’ curves; and others.     

A discrete mechanics approach to dislocation dynamics in BCC crystals

A discrete mechanics approach to modeling the dynamics of dislocations in BCC single crystals is presented. Ideas are borrowed from discrete differential calculus and algebraic topology and suitably adapted to crystal lattices. In particular, the extension of a crystal lattice to a CW complex allows for convenient manipulation of forms and fields defined over the crystal. Dislocations are treated within the theory as energy-minimizing structures that lead to locally lattice-invariant but globally incompatible eigendeformations. The discrete nature of the theory eliminates the need for regularization of the core singularity and inherently allows for dislocation reactions and complicated topological transitions. The quantization of slip to integer multiples of the Burgers’ vector leads to a large integer optimization problem. A novel approach to solving this NP-hard problem based on considerations of metastability is proposed. A numerical example that applies the method to study the emanation of dislocation loops from a point source of dilatation in a large BCC crystal is presented. The structure and energetics of BCC screw dislocation cores, as obtained via the present formulation, are also considered and shown to be in good agreement with available atomistic studies. The method thus provides a realistic avenue for mesoscale simulations of dislocation based crystal plasticity with fully atomistic resolution.     

Atomistically informed dislocation dynamics in fcc crystals

We develop a nodal dislocation dynamics (DD) model to simulate plastic processes in fcc crystals. The model explicitly accounts for all slip systems and Burgers vectors observed in fcc systems, including stacking faults and partial dislocations. We derive simple conservation rules that describe all partial dislocation interactions rigorously and allow us to model and quantify cross-slip processes, the structure and strength of dislocation junctions, and the formation of fcc-specific structures such as stacking fault tetrahedra. The DD framework is built upon isotropic non-singular linear elasticity and supports itself on information transmitted from the atomistic scale. In this fashion, connection between the meso and micro scales is attained self-consistently, with all material parameters fitted to atomistic data. We perform a series of targeted simulations to demonstrate the capabilities of the model, including dislocation reactions and dissociations and dislocation junction strength. Additionally we map the four-dimensional stress space relevant for cross-slip and relate our findings to the plastic behavior of monocrystalline fcc metals.     

Crystal plasticity model with enhanced hardening by geometrically necessary dislocation accumulation

A strain gradient dependent crystal plasticity approach is used to model the constitutive behaviour of polycrystal FCC metals under large plastic deformation. Material points are considered as aggregates of grains, subdivided into several fictitious grain fractions: a single crystal volume element stands for the grain interior whereas grain boundaries are represented by bi-crystal volume elements, each having the crystallographic lattice orientations of its adjacent crystals. A relaxed Taylor-like interaction law is used for the transition from the local to the global scale. It is relaxed with respect to the bi-crystals, providing compatibility and stress equilibrium at their internal interface. During loading, the bi-crystal boundaries deform dissimilar to the associated grain interior. Arising from this heterogeneity, a geometrically necessary dislocation (GND) density can be computed, which is required to restore compatibility of the crystallographic lattice. This effect provides a physically based method to account for the additional hardening as introduced by the GNDs, the magnitude of which is related to the grain size. Hence, a scale-dependent response is obtained, for which the numerical simulations predict a mechanical behaviour corresponding to the Hall-Petch effect. Compared to a full-scale finite element model reported in the literature, the present polycrystalline crystal plasticity model is of equal quality yet much more efficient from a computational point of view for simulating uniaxial tension experiments with various grain sizes.     

On the evolution of crystallographic dislocation density in non-homogeneously deforming crystals

A set of evolution equations for dislocation density is developed incorporating the combined evolution of statistically stored and geometrically necessary densities. The statistical density evolves through Burgers vector-conserving reactions based in dislocation mechanics. The geometric density evolves due to the divergence of dislocation fluxes associated with the inhomogeneous nature of plasticity in crystals. Integration of the density-based model requires additional dislocation density/density-flux boundary conditions to complement the standard traction/displacement boundary conditions. The dislocation density evolution equations and the coupling of the dislocation density flux to the slip deformation in a continuum crystal plasticity model are incorporated into a finite element model. Simulations of an idealized crystal with a simplified slip geometry are conducted to demonstrate the length scale-dependence of the mechanical behavior of the constitutive model. The model formulation and simulation results have direct implications on the ability to explicitly model the interaction of dislocation densities with grain boundaries and on the net effect of grain boundaries on the macroscopic mechanical response of polycrystals.     

An analysis of exhaustion hardening in micron-scale plasticity

The rate-dependent behavior of micron-scale model planar crystals is investigated using the framework of mechanism-based discrete dislocation plasticity. Long-range interactions between dislocations are accounted for through elasticity. Mechanism-based constitutive rules are used to represent the short-range interactions between dislocations, including dislocation multiplication and dislocation escape at free surfaces. Emphasis is laid on circumstances where the deformed samples are not statistically homogeneous. The calculations show that dimensional constraints selectively set the operating dislocation mechanisms, thus giving rise to the phenomenon of exhaustion hardening whereby the applied strain rate is predominantly accommodated by elastic deformation. When conditions are met for this type of hardening to take place, the calculations reproduce some interesting qualitative features of plastic deformation in microcrystals, such as flow intermittency over coarse time-scales and large values of the flow stress with no significant accumulation of dislocation density. In addition, the applied strain rate is varied down to 0.1 s⁻¹ and is found to affect the rate of exhaustion hardening.     

Multiscale dislocation dynamics simulations of shock compression in copper single crystal

Ultra short pulse shock wave propagation, plastic deformation and evolution of dislocations in copper single crystals with (0 0 1), (0 1 1) and (1 1 1) orientations are investigated using multiscale dislocation dynamics plasticity analyses. The effects of peak pressure, pulse duration, crystal anisotropy and the nonlinear elastic properties on the interaction between shock wave and dislocations are investigated. The results of our calculations show that the dislocation density has a power law dependence on pressure with a power of 1.70 and that the dislocation density is proportional to pulse duration and sensitive to crystal orientation. These results are in very good agreement with the analytical predications of Meyers et al. [Meyers, M.A., Gregori, F., Kad, B.K., Schneider, M.S., Kalantar, D.H., Remington, B.A., Ravichandran G., Boehly, T., Wark, J., 2003. Laser-induced shock compression of monocrystalline copper: characterization and analysis. Acta Materialia 51, 1211–1228] and the experimental results of Murr [Murr, L.E., 1981. Residual microstructure-mechanical property relationships in shock loaded metals and alloys. In: Meyers, M.A., Murr, L.E. (Eds.), Shock Waves and High Strain Rate Phenomena in Metals. Plenum, New York, pp. 607–673]. It is shown also that incorporating the effect of crystal anisotropy in the elastic properties results in orientation dependent wave speed and peak pressure. The relaxed configurations of dislocation microstructures show the formation of microbands coincident with the slip planes.     

A micromechanical model of hardening, rate sensitivity and thermal softening in BCC single crystals

The present paper is concerned with the development of a micromechanical model of the hardening, rate-sensitivity and thermal softening of bcc crystals. In formulating the model, we specifically consider the following unit processes: double-kink formation and thermally activated motion of kinks; the close-range interactions between primary and forest dislocations, leading to the formation of jogs; the percolation motion of dislocations through a random array of forest dislocations introducing short-range obstacles of different strengths; dislocation multiplication due to breeding by double cross-slip; and dislocation pair annihilation. The model is found to capture salient features of the behavior of Ta crystals such as: the dependence of the initial yield point on temperature and strain rate; the presence of a marked stage I of easy glide, specially at low temperatures and high strain rates; the sharp onset of stage II hardening and its tendency to shift towards lower strains, and eventually disappear, as the temperature increases or the strain rate decreases; the parabolic stage II hardening at low strain rates or high temperatures; the stage II softening at high strain rates or low temperatures; the trend towards saturation at high strains; the temperature and strain-rate dependence of the saturation stress; and the orientation dependence of the hardening rate.     

Geometrically necessary dislocation structure organization in FCC bicrystal subjected to cyclic plasticity

Crystal plasticity finite element analysis of cyclic deformation of compatible type FCC bicrystals are performed. The model specimen used in the analysis is a virtual FCC bicrystal with an isotropic elastic property; therefore, the effect of constraint due to elastic incompatibility does not appear. The results of the analysis show the strain-amplitude-dependence of both the organization of the GND structure and the stress–strain behavior. The calculated stress–strain curve with the largest strain amplitude shows additional cyclic hardening. The microscopic mechanisms of the strain-amplitude-dependent organization of the GND structure and additional cyclic hardening behavior are discussed in terms of the activation of secondary slip system(s). Finally, the effects of the elastic anisotropy, the lattice friction stress and the interaction between dislocations are also argued.     

Higher-order stress and grain size effects due to self-energy of geometrically necessary dislocations

The higher-order stress work-conjugate to slip gradient in single crystals at small strains is derived based on the self-energy of geometrically necessary dislocations (GNDs). It is shown that this higher-order stress changes stepwise as a function of in-plane slip gradient and therefore significantly influences the onset of initial yielding in polycrystals. The higher-order stress based on the self-energy of GNDs is then incorporated into the strain gradient plasticity theory of Gurtin [2002. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 50, 5-32] and applied to single-slip-oriented 2D and 3D model crystal grains of size D. It is thus found that the self-energy of GNDs gives a D^-1-dependent term for the averaged resolved shear stress in such a model grain under yielding. Using published experimental data for several polycrystalline metals, it is demonstrated that the D^-1-dependent term successfully explains the grain size dependence of initial yield stress and the dislocation cell size dependence of flow stress in the submicron to several-micron range of grain and cell sizes.     

Geometrically necessary dislocations in viscoplastic single crystals and bicrystals undergoing small deformations

In this study we develop a gradient theory of small-deformation single-crystal plasticity that accounts for geometrically necessary dislocations (GNDs). The resulting framework is used to discuss grain boundaries. The grains are allowed to slip along the interface, but growth phenomenona and phase transitions are neglected. The bulk theory is based on the introduction of a microforce balance for each slip system and includes a defect energy depending on a suitable measure of GNDs. The microforce balances are shown to be equivalent to nonlocal yield conditions for the individual slip systems, yield conditions that feature backstresses resulting from energy stored in dislocations. When applied to a grain boundary the theory leads to concomitant yield conditions: relative slip of the grains is activated when the shear stress reaches a suitable threshold; plastic slip in bulk at the grain boundary is activated only when the local density of GNDs reaches an assigned threshold. Consequently, in the initial stages of plastic deformation the grain boundary acts as a barrier to plastic slip, while in later stages the interface acts as a source or sink for dislocations. We obtain an exact solution for a simple problem in plane strain involving a semi-infinite compressed specimen that abuts a rigid material. We view this problem as an approximation to a situation involving a grain boundary between a grain with slip systems aligned for easy flow and a grain whose slip system alignment severely inhibits flow. The solution exhibits large slip gradients within a thin layer at the grain boundary.     

On the strain hardening and texture evolution in high manganese steels: Experiments and numerical investigation

We present a systematic investigation on the strain hardening and texture evolution in high manganese steels where twinning induced plasticity (TWIP) plays a significant role for the materials' plastic deformation. Motivated by the stress–strain behavior of typical TWIP steels with compositions of Fe, Mn, and C, we develop a mechanistic model to explain the strain-hardening in crystals where deformation twinning dominates the plastic deformation. The classical single crystal plasticity model accounting for both dislocation slip and deformation twinning are then employed to simulate the plastic deformation in polycrystalline TWIP steels. While only deformation twinning is activated for plasticity, the simulations with samples composed of voronoi grains cannot fully capture the texture evolution of the TWIP steel. By including both twinning deformation and dislocation slip, the model is able to capture both the stress–strain behaviors and the texture evolution in Fe–Mn–C TWIP steel in different boundary-value problems. Further analysis on the strain contributions by both mechanisms suggests that deformation twinning plays the dominant role at the initial stage of plasticity in TWIP steels, and dislocation slip becomes increasingly important at large strains.     

Active slip-band separation and the energetics of slip in single crystals

This research supports recent efforts to provide an energetic approach to the prediction of stress–strain relations for single crystals undergoing single slip and to give precise formulations of experimentally observed connections between hardening of single crystals and separation of active slip-bands. Non–classical, structured deformations in the form of two-level shears permit the formulation of new measures of the active slip-band separation and of the number of lattice cells traversed during slip. A formula is obtained for the Helmholtz free energy per unit volume as a function of the shear without slip, the shear due to slip, and the relative separation of active slip-bands in a single crystal. This formula is the basis for a model, under preparation by the authors, of hardening of single crystals in single slip that is consistent with the Portevin-Le Chatelier effect and the existence of a critical resolved shear stress.     

Non-local crystal plasticity model with intrinsic SSD and GND effects

A strain gradient-dependent crystal plasticity approach is presented to model the constitutive behaviour of polycrystal FCC metals under large plastic deformation. In order to be capable of predicting scale dependence, the heterogeneous deformation-induced evolution and distribution of geometrically necessary dislocations (GNDs) are incorporated into the phenomenological continuum theory of crystal plasticity. Consequently, the resulting boundary value problem accommodates, in addition to the ordinary stress equilibrium condition, a condition which sets the additional nodal degrees of freedom, the edge and screw GND densities, proportional (in a weak sense) to the gradients of crystalline slip. Next to this direct coupling between microstructural dislocation evolutions and macroscopic gradients of plastic slip, another characteristic of the presented crystal plasticity model is the incorporation of the GND-effect, which leads to an essentially different constitutive behaviour than the statistically stored dislocation (SSD) densities. The GNDs, by their geometrical nature of locally similar signs, are expected to influence the plastic flow through a non-local back-stress measure, counteracting the resolved shear stress on the slip systems in the undeformed situation and providing a kinematic hardening contribution. Furthermore, the interactions between both SSD and GND densities are subject to the formation of slip system obstacle densities and accompanying hardening, accountable for slip resistance. As an example problem and without loss of generality, the model is applied to predict the formation of boundary layers and the accompanying size effect of a constrained strip under simple shear deformation, for symmetric double-slip conditions.