A comparison of nonlocal continuum and discrete dislocation plasticity predictions

Discrete dislocation simulations of two boundary value problems are used as numerical experiments to explore the extent to which the nonlocal crystal plasticity theory of Gurtin (J. Mech. Phys. Solids 50 (2002) 5) can reproduce their predictions. In one problem simple shear of a constrained strip is analyzed, while the other problem concerns a two-dimensional model composite with elastic reinforcements in a crystalline matrix subject to macroscopic shear. In the constrained layer problem, boundary layers develop that give rise to size effects. In the composite problem, the discrete dislocation solutions exhibit composite hardening that depends on the reinforcement morphology, a size dependence of the overall stress-strain response for some morphologies, and a strong Bauschinger effect on unloading. In neither problem are the qualitative features of the discrete dislocation results represented by conventional continuum crystal plasticity. The nonlocal plasticity calculations here reproduce the behavior seen in the discrete dislocation simulations in remarkable detail.     

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.     

Modeling the evolution of crystallographic dislocation density in crystal plasticity

Dislocations are the most important material defects in crystal plasticity, and although dislocation mechanics has long been understood as the underlying physical basis for continuum crystal plasticity formulations, explicit consideration of crystallographic dislocation mechanics has been largely absent in working constitutive models. Here, dislocation density state variables evolve from initial conditions according to equations based on fundamental concepts in dislocation mechanics such as the conservation of Burgers vector in multiplication and annihilation processes. The model is implemented to investigate the polyslip behavior of single-crystal aluminum. The results not only capture the mechanical stress/strain response, but also detail the development of underlying dislocation structure responsible for the plastic behavior.     

Multiscale modeling of the plasticity in an aluminum single crystal

This paper describes a numerical, hierarchical multiscale modeling methodology involving two distinct bridges over three different length scales that predicts the work hardening of face centered cubic crystals in the absence of physical experiments. This methodology builds a clear bridging approach connecting nano-, micro- and meso-scales. In this methodology, molecular dynamics simulations (nanoscale) are performed to generate mobilities for dislocations. A discrete dislocations numerical tool (microscale) then uses the mobility data obtained from the molecular dynamics simulations to determine the work hardening. The second bridge occurs as the material parameters in a slip system hardening law employed in crystal plasticity models (mesoscale) are determined by the dislocation dynamics simulation results. The material parameters are computed using a correlation procedure based on both the functional form of the hardening law and the internal elastic stress/plastic shear strain fields computed from discrete dislocations. This multiscale bridging methodology was validated by using a crystal plasticity model to predict the mechanical response of an aluminum single crystal deformed under uniaxial compressive loading along the [4 2 1] direction. The computed strain-stress response agrees well with the experimental data.     

Characterization of yielding behavior of polycrystalline metals with single crystal plasticity based on representative characteristic length

Single crystal plasticity based on a representative characteristic length is proposed and introduced into a homogenization approach based on finite element analyses, which are applied to characterization of distinctive yielding behaviors of polycrystalline metals, yield-point elongation, and grain size strengthening. The computational manner for an implicit stress update is derived with the framework of a standard multi-surface plasticity at finite strain, where the evolution of the characteristic lengths are numerically converted from the accumulated slips of all of slip systems by exploiting the mathematical feature of the characteristic length as the intermediate function of the plastic internal variables. Furthermore, a constitutive model for a single crystal reproduces the stress–strain curve divided into three parts. Using two-scale finite element analysis, the macroscopic stress–strain response with yield-point elongation under a situation of low dislocation density is reproduced. Finally, the grain size effect on the yield strength is analyzed with modeling of the grain boundary in the context of the proposed constitutive model and is discussed from both macroscopic and microscopic views.     

Mechanism-based strain gradient crystal plasticity—I. Theory

We have been developing the theory of mechanism-based strain gradient plasticity (MSG) to model size-dependent plastic deformation at micron and submicron length scales. The core idea has been to incorporate the concept of geometrically necessary dislocations into the continuum plastic constitutive laws via the Taylor hardening relation. Here we extend this effort to develop a mechanism-based strain gradient theory of crystal plasticity. In this theory, an effective density of geometrically necessary dislocations for a specific slip plane is introduced via a continuum analog of the Peach-Koehler force in dislocation theory and is incorporated into the plastic constitutive laws via the Taylor relation.     

A deformation theory of strain gradient crystal plasticity that accounts for geometrically necessary dislocations

We propose a deformation theory of strain gradient crystal plasticity that accounts for the density of geometrically necessary dislocations by including, as an independent kinematic variable, Nye's dislocation density tensor [1953. Acta Metallurgica 1, 153-162]. This is accomplished in the same fashion as proposed by Gurtin and co-workers (see, for instance, Gurtin and Needleman [2005. J. Mech. Phys. Solids 53, 1-31]) in the context of a flow theory of crystal plasticity, by introducing the so-called defect energy. Moreover, in order to better describe the strengthening accompanied by diminishing size, we propose that the classical part of the plastic potential may be dependent on both the plastic slip vector and its gradient; for single crystals, this also makes it easier to deal with the “higher-order” boundary conditions. We develop both the kinematic formulation and its static dual and apply the theory to the simple shear of a constrained strip (example already exploited in Shu et al. [2001. J. Mech. Phys. Solids 49, 1361-1395], Bittencourt et al. [2003. J. Mech. Phys. Solids 51, 281-310], Niordson and Hutchinson [2003. Euro J. Mech. Phys. Solids 22, 771-778], Evers et al. [2004. J. Mech. Phys. Solids 52, 2379-2401], and Anand et al. [2005. J. Mech. Phys. Solids 53, 1789-1826]) to investigate what sort of behaviour the new model predicts. The availability of the total potential energy functional and its static dual allows us to easily solve this simple boundary value problem by resorting to the Ritz method.     

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.     

Strain hardening in 2D discrete dislocation dynamics simulations: A new ‘2.5D’ algorithm

The two-dimensional discrete dislocation dynamics (2D DD) method, consisting of parallel straight edge dislocations gliding on independent slip systems in a plane strain model of a crystal, is often used to study complicated boundary value problems in crystal plasticity. However, the absence of truly three dimensional mechanisms such as junction formation means that forest hardening cannot be modeled, unless additional so-called ‘2.5D’ constitutive rules are prescribed for short-range dislocation interactions. Here, results from three dimensional dislocation dynamics (3D DD) simulations in an FCC material are used to define new constitutive rules for short-range interactions and junction formation between dislocations on intersecting slip systems in 2D. The mutual strengthening effect of junctions on preexisting obstacles, such as precipitates or grain boundaries, is also accounted for in the model. The new ‘2.5D’ DD model, with no arbitrary adjustable parameters beyond those obtained from lower scale simulation methods, is shown to predict athermal hardening rates, differences in flow behavior for single and multiple slip, and latent hardening ratios. All these phenomena are well-established in the plasticity of crystals and quantitative results predicted by the model are in good agreement with experimental observations.     

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.     

Mechanism-based strain gradient crystal plasticity—II. Analysis

In part I of this series (Mechanism-based strain gradient crystal plasticity—I. Theory. J. Mech. Phys. Sol. (2005), accepted for publication), we have proposed a theory of mechanism-based strain gradient crystal plasticity (MSG-CP) to model the effect of inherent anisotropy of a crystal lattice on size-dependent non-uniform plastic deformation at micron and submicron length scales. In the present paper, several example problems are investigated to show how crystal anisotropy is reflected by the MSG-CP theory.     

Nonlocal continuum crystal plasticity with internal residual stresses

We derive a three-dimensional constitutive theory accounting for length-scale dependent internal residual stresses in crystalline materials that develop due to a non-homogeneous spatial distribution of the excess dislocation (edge and screw) density. The second-order internal stress tensor is derived using the Beltrami stress function tensor φ that is related to the Nye dislocation density tensor. The formulation is derived explicitly in a three-dimensional continuum setting for elastically isotropic materials. The internal stresses appear as additional resolved shear stresses in the crystallographic visco-plastic constitutive law for individual slip systems. Using this formulation, we investigate two boundary value problems involving single crystals under symmetric double slip. In the first problem, the response of a geometrically imperfect specimen subjected to monotonic and cyclic loading is investigated. The internal stresses affect the overall strengthening and hardening under monotonic loading, which is mediated by the severity of initial imperfections. Such imperfections are common in miniaturized specimens in the form of tapered surfaces, fillets, fabrication induced damage, etc., which may produce strong gradients in an otherwise nominally homogeneous loading condition. Under cyclic loading the asymmetry in the tensile and compressive strengths due to this internal stress is also strongly influenced by the degree of imperfection. In the second example, we consider simple shear of a single crystalline lamella from a layered specimen. The lamella exhibits strengthening with decreasing thickness and increasing lattice incompatibility with shearing direction. However, as the thickness to internal length-scale ratio becomes small the strengthening saturates due to the saturation of the internal stress.Finally, we present the extension of this approach for crystalline materials exhibiting elastic anisotropy, which essentially depends on the appropriate Green function within φ.     

A finite deformation theory of higher-order gradient crystal plasticity

For higher-order gradient crystal plasticity, a finite deformation formulation is presented. The theory does not deviate much from the conventional crystal plasticity theory. Only a back stress effect and additional differential equations for evolution of the geometrically necessary dislocation (GND) densities supplement the conventional theory within a non-work-conjugate framework in which there is no need to introduce higher-order microscopic stresses that would be work-conjugate to slip rate gradients. We discuss its connection to a work-conjugate type of finite deformation gradient crystal plasticity that is based on an assumption of the existence of higher-order stresses. Furthermore, a boundary-value problem for simple shear of a constrained thin strip is studied numerically, and some characteristic features of finite deformation are demonstrated through a comparison to a solution for the small deformation theory. As in a previous formulation for small deformation, the present formulation applies to the context of multiple and three-dimensional slip deformations.     

Bounds and estimates for the effect of strain gradients upon the effective plastic properties of an isotropic two-phase composite

Predictions are made for the size effect on strength of a random, isotropic two-phase composite. Each phase is treated as an isotropic, elastic-plastic solid, with a response described by a modified deformation theory version of the Fleck-Hutchinson strain gradient plasticity formulation (Fleck and Hutchinson, J. Mech. Phys. Solids 49 (2001) 2245). The essential feature of the new theory is that the plastic strain tensor is treated as a primary unknown on the same footing as the displacement. Minimum principles for the energy and for the complementary energy are stated for a composite, and these lead directly to elementary bounds analogous to those of Reuss and Voigt. For the case of a linear hardening solid, Hashin-Shtrikman bounds and self-consistent estimates are derived. A non-linear variational principle is constructed by generalising that of Ponte Castañeda (J. Mech. Phys. Solids 40 (1992) 1757). The minimum principle is used to derive an upper bound, a lower estimate and a self-consistent estimate for the overall plastic response of a statistically homogeneous and isotropic strain gradient composite. Sample numerical calculations are performed to explore the dependence of the macroscopic uniaxial response upon the size scale of the microstructure, and upon the relative volume fraction of the two phases.     

A dislocation-based constitutive law for pure Zr including temperature effects

In this work, a single crystal constitutive law for multiple slip and twinning modes in single phase hcp materials is developed. For each slip mode, a dislocation population is evolved explicitly as a function of temperature and strain rate through thermally-activated recovery and debris formation and the associated hardening includes stage IV. A stress-based hardening law for twin activation accounts for temperature effects through its interaction with slip dislocations. For model validation against macroscopic measurement, this single crystal law is implemented into a visco-plastic-self-consistent (VPSC) polycrystal model which accounts for texture evolution and contains a subgrain micromechanical model for twin reorientation and morphology. Slip and twinning dislocations interact with the twin boundaries through a directional Hall–Petch mechanism. The model is adjusted to predict the plastic anisotropy of clock-rolled pure Zr for three different deformation paths and at four temperatures ranging from 76 K to 450 K (at a quasi-static rate of 10⁻³ 1/s). The model captures the transition from slip-dominated to twinning-dominated deformation as temperature decreases, and identifies microstructural mechanisms, such as twin nucleation and twin–slip interactions, where future characterization is needed.     

Direct calculations of material parameters for gradient plasticity

Length scale parameters introduced in gradient theories of plasticity are calculated in closed form with a continuum dislocation based theory. The similarity of the governing equations in both models for the evolution of plastic deformation of a constrained thin film makes it possible to identify parameters of the gradient plasticity theory with the dislocation based model. A one-to-one identification is not possible given that gradient plasticity does not account for individual dislocations. However, by comparing the mean plastic deformation across the film thickness we find that the length scale parameter, l, introduced in the gradient plasticity theory depends on the geometry as well as material constants.     

Influence of material parameters and crystallography on the size effects describable by means of strain gradient plasticity

In the context of single-crystal strain gradient plasticity, we focus on the simple shear of a constrained strip in order to study the effects of the material parameters possibly involved in the modelling. The model consists of a deformation theory suggested and left undeveloped by Bardella [(2007). Some remarks on the strain gradient crystal plasticity modelling, with particular reference to the material length scales involved. Int. J. Plasticity 23, 296–322] in which, for each glide, three dissipative length scales are considered; they enter the model through the definition of an effective slip which brings into the isotropic hardening function the relevant plastic strain gradients, averaged by means of a p-norm. By means of the defect energy (i.e., a function of Nye's dislocation density tensor added to the free energy; see, e.g., Gurtin [2002. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 50, 5–32]), the model further involves an energetic material length scale. The application suggests that two dissipative length scales may be enough to qualitatively describe the size effect of metals at the microscale, and they are chosen in such a way that the higher-order state variables of the model be the dislocation densities. Moreover, we show that, depending on the crystallography, the size effect governed by the defect energy may be different from what expected (based on the findings of [Bardella, L., 2006. A deformation theory of strain gradient crystal plasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 54, 128–160] and [Gurtin et al. 2007. Gradient single-crystal plasticity with free energy dependent on dislocation densities. J. Mech. Phys. Solids 55, 1853–1878]), leading mostly to some strengthening. In order to investigate the model capability, we also exploit a Γ-convergence technique to find closed-form solutions in the “isotropic limit”. Finally, we analytically show that in the “perfect plasticity” case, should the dissipative length scales be set to zero, the presence of the sole energetic length scale may lead, as in standard plasticity, to non-uniqueness of solutions.     

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.     

Viscoplastic flow rule for dislocation-mediated plasticity from systematic coarse-graining

The plastic response of metals is determined by the collective, coarse-grained dynamics of dislocations, rather than by the dynamics of individual dislocations. The evolution equations at both levels are quite different, for example considering their dependence on the applied mechanical load. On the one hand, the relation between the configurational force and dislocation velocity for individual dislocations is linear. On the other hand, in phenomenological crystal plasticity models, the relation between load and plastic slip is highly non-linear and often taken of power-law form. In this work, it is shown that this difference is justified and a consequence of emergent effects. Previously, an expression for the macroscopic dislocation flux was derived by systematic coarse graining (Kooiman et al., 2015). This expression has been evaluated numerically in this paper. The resulting relation between dislocation flux and applied mechanical load is found to be of power-law form with an exponent 3.7, while the underlying Discrete Dislocation Dynamics has a linear flux–load relation.