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.     

Bauschinger and size effects in thin-film plasticity due to defect-energy of geometrical necessary dislocations

The Bauschinger and size effects in the thinfilm plasticity theory arising from the defect-energy of geometrically necessary dislocations (GNDs) are analytically investigated in this paper. Firstly, this defect-energy is deduced based on the elastic interactions of coupling dislocations (or pile-ups) moving on the closed neighboring slip plane. This energy is a quadratic function of the GNDs density, and includes an elastic interaction coefficient and an energetic length scale L. By incorporating it into the work- conjugate strain gradient plasticity theory of Gurtin, an energetic stress associated with this defect energy is obtained, which just plays the role of back stress in the kinematic hardening model. Then this back-stress hardening model is used to investigate the Bauschinger and size effects in the tension problem of single crystal Al films with passivation layers. The tension stress in the film shows a reverse dependence on the film thickness h. By comparing it with discrete-dislocation simulation results, the length scale L is determined, which is just several slip plane spacing, and accords well with our physical interpretation for the defect- energy. The Bauschinger effect after unloading is analyzed by combining this back-stress hardening model with a friction model. The effects of film thickness and pre-strain on the reversed plastic strain after unloading are quantified and qualitatively compared with experiment results.     

The plastic deformation of non-homogeneous polycrystals

To describe the work hardening process of polycrystals processed using various thermomechanical cycles with isochronal annealing from 500 to 900 °C, a dislocation based strain hardening model constructed in the basis of the so-called Kocks–Mecking model is proposed. The time and temperature dependence of flow stress is accounted via grain boundary migration, and the migration is related to annihilation of extrinsic grain boundary dislocations (EGBD’s) by climb via lattice diffusion of vacancies at the triple points. Recovery of yield stress is associated with changes in the total dislocation density term ρ^T. A sequence of deformation and annealing steps generally result in reduction of flow stress via the annihilation of the total dislocation density ρ^T defined as the sum of geometrically necessary dislocations ρ^G and statistically stored dislocations ρ^S. The predicted variation of yield stress with annealing temperature and cold working stages is in agreement with experimental observations. An attempt is made to determine the mathematical expressions which best describe the deformation behaviour of polycrystals in uniaxial deformation.     

Distribution based model for the grain boundaries in polycrystalline plasticity

This contribution focuses on the development of constitutive models for the grain boundary region between two crystals, relying on the dislocation based polycrystalline model documented in (Evers, L.P., Parks, D.M., Brekelmans, W.A.M., Geers, M.G.D., 2002. Crystal plasticity model with enhanced hardening by geometrically necessary dislocation accumulation. J. Mech. Phys. Solids 50, 2403–2424; Evers, L.P., Brekelmans, W.A.M., Geers, M.G.D., 2004a. Non-local crystal plasticity model with intrinsic SSD and GND effects. J. Mech. Phys. Solids 52, 2379–2401; Evers, L.P., Brekelmans, W.A.M., Geers, M.G.D., 2004b. Scale dependent crystal plasticity framework with dislocation density and grain boundary effects. Int. J. Solids Struct. 41, 5209–5230). The grain boundary is first viewed as a geometrical surface endowed with its own fields, which are treated here as distributions from a mathematical point of view. Regular and singular dislocation tensors are introduced, defining the grain equilibrium, both in the grain core and at the boundary of both grains. Balance equations for the grain core and grain boundary are derived, that involve the dislocation density distribution tensor, in both its regular and singular contributions. The driving force for the motion of the geometrically necessary dislocations is identified from the pull-back to the lattice configuration of the quasi-static balance of momentum, that reveals the duality between the stress and the curl of the elastic gradient. Criteria that govern the flow of mobile geometrically necessary dislocations (GNDs) through the grain boundary are next elaborated on these bases. Specifically, the sign of the projection of a lattice microtraction on the glide velocity defines a necessary condition for the transmission of incoming GNDs, thereby rendering the set of active slip systems for the glide of outgoing dislocations. Viewing the grain boundary as adjacent bands in each grain with a constant GND density in each, the driving force for the grain boundary slip is further expressed in terms of the GND densities and the differently oriented slip systems in each grain. A semi-analytical solution is developed in the case of symmetrical slip in a bicrystal under plane strain conditions. It is shown that the transmission of plastic slip occurs when the angle made by the slip direction relative to the grain boundary normal is less than a critical value, depending on the ratio of the GND densities and the orientation of the transmitted dislocations.     

A finite-deformation,gradient theory of single-crystal plasticity with free energy dependent on the accumulation of geometrically necessary dislocations

This paper develops a gradient theory of single-crystal plasticity based on a system of microscopic force balances, one balance for each slip system, derived from the principle of virtual power, and a mechanical version of the second law that includes, via the microscopic forces, work performed during plastic flow. When combined with thermodynamically consistent constitutive relations the microscopic force balances become nonlocal flow rules for the individual slip systems in the form of partial differential equations requiring boundary conditions. Central ingredients in the theory are geometrically necessary edge and screw dislocations together with a free energy that accounts for work hardening through a dependence on the accumulation of geometrically necessary dislocations.     

Polychromatic microdiffraction analysis of defect self-organization in shock deformed single crystals

A spatially resolved X-ray diffraction method – with a submicron 3D resolution together with SEM and OIM analysis are applied to understand the arrangements of voids, geometrically necessary dislocations and strain gradient distributions in samples of Al (1 2 3) and Cu (0 0 1) single crystals shocked to incipient spallation fracture. We describe how geometrically necessary dislocations and the effective strain gradient alter white beam Laue patterns of the shocked materials. Several distinct structural zones are observed at different depths under the impact surface. The density of geometrically necessary dislocations (GNDs) is extremely high near the impact and back surface of the shock recovered crystals. The spall region is characterized by a large density of mesoscale voids and GNDs. The spall region is separated from the impact and back surfaces by compressed regions with high total dislocation density but lower GNDs density. Self-organization of shear bands is observed in the shock recovered Cu single crystal.     

Dislocation microstructures and strain-gradient plasticity with one active slip plane

We study dislocation networks in the plane using the vectorial phase-field model introduced by Ortiz and coworkers, in the limit of small lattice spacing. We show that, in a scaling regime where the total length of the dislocations is large, the phase field model reduces to a simpler model of the strain-gradient type. The limiting model contains a term describing the three-dimensional elastic energy and a strain-gradient term describing the energy of the geometrically necessary dislocations, characterized by the tangential gradient of the slip. The energy density appearing in the strain-gradient term is determined by the solution of a cell problem, which depends on the line tension energy of dislocations. In the case of cubic crystals with isotropic elasticity our model shows that complex microstructures may form in which dislocations with different Burgers vector and orientation react with each other to reduce the total self-energy.     

Lengthscale-dependent,elastically anisotropic,physically-based hcp crystal plasticity: Application to cold-dwell fatigue in Ti alloys

A crystal plasticity model for hcp materials is presented which is based on dislocation glide and pinning. Slip is assumed to occur on basal and prismatic systems, and dislocation pinning through the generation of geometrically necessary dislocations (GNDs). Elastic anisotropy and, through the coupling of GNDs with slip rate, physically-based lengthscale effects are included.     

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.     

A comparison between crystal and isotropic strain gradient plasticity theories with accent on the role of the plastic spin

In the small deformation range, we consider crystal and isotropic “higher-order” theories of strain gradient plasticity, in which two different types of size effects are accounted for: (i) that dissipative, entering the model through the definition of an effective measure of plastic deformation peculiar of the isotropic hardening function and (ii) that energetic, included by defining the defect energy (i.e., a function of Nye's dislocation density tensor added to the free energy; see, e.g., [Gurtin, M.E., 2002. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 50, 5–32]). In order to compare the two modellings, we recast both of them into a unified deformation theory framework and apply them to a simple boundary value problem for which we can exploit the Γ-convergence results of [Bardella, L., Giacomini, A., 2008. Influence of material parameters and crystallography on the size effects describable by means of strain gradient plasticity. J. Mech. Phys. Solids 56 (9), 2906–2934], in which the crystal model is made isotropic by imposing that any direction be a possible slip system. We show that the isotropic modelling can satisfactorily approximate the behaviour described by the isotropic limit obtained from the crystal modelling if the former constitutively involves the plastic spin, as in the theory put forward in Section 12 of [Gurtin, M.E., 2004. A gradient theory of small-deformation isotropic plasticity that accounts for the Burgers vector and for dissipation due to plastic spin. J. Mech. Phys. Solids 52, 2545–2568]. The analysis suggests a criterium for choosing the material parameter governing the plastic spin dependence into the relevant Gurtin model.     

Grain size–inclusion size interaction in metal matrix composites using mechanism-based gradient crystal plasticity

Metal matrix composites (MMCs) comprising nano/microcrystalline matrices and reinforcements exhibit impressive mechanical behaviors derived by exploiting the size effects due to development of geometrically necessary dislocations. In such nanostructured MMCs intricate interactions between the grain size d_g and inclusion size d_i may exist in their overall response, but are difficult to isolate in experiments and are also not accounted for in the size-dependent homogenized models. In this paper, we computationally investigate the grain size–inclusion size interaction in model MMCs architectures wherein the grains and inclusions are explicitly resolved. A mechanism-based slip-gradient crystal plasticity formulation (Han et al., 2005a) is implemented in a finite element framework to model polycrystalline mass as an aggregate of randomly oriented single crystals that host elastic inclusions. The slip gradients that develop across grain boundaries and at inclusion–grain interfaces during deformation result in length-scale dependent responses that depend on both d_g and d_i, for a fixed inclusion volume fraction f. For a given d_i and f, the overall hardening exhibits a nonlinear dependence on grain size for d_g ? d_i indicating that interaction effects become important at those length-scales. Systematic computational simulations on bare polycrystalline and MMC architectures are performed in order to isolate the contributions due to grain size, inclusion size and the interaction thereof. Based on these results, an analytical model developed for the interaction hardening exhibits a Hall–Petch type dependence on these microstructural sizes that can be incorporated into homogenized approaches.     

Scaling of dislocation-based strain-gradient plasticity

By taking into account the dislocations that are geometrically necessary for producing a curvature or twist of the atomic lattice in crystals, Gao et al. recently developed a theory of strain-gradient plasticity on the micrometer scale and showed that it agrees relatively well with the tests of hardness, torsion and bending of copper on the micrometer scale. This paper subjects this theory to an asymptotic scaling analysis. It is shown that the small-size asymptotic limit of this theory exhibits (1) an unusually strong size effect in which the corresponding nominal stresses in geometrically similar structures of different sizes D vary as D^−5/2, and (2) an asymptotic approach to a load-deflection diagram whose tangent stiffness gradually increases, starting with an infinitely small initial stiffness at infinitely small stress. Although this peculiar small-size asymptotic behavior might not be attainable within the practical applicability range of a continuum theory, it renders questionable any efforts to construct approximations of an asymptotic matching character, with a two-sided asymptotic support, which have previously been proven effective for quasibrittle materials such as concrete, rock, ice and fiber composites. A possible simple modification of the existing theory with respect to the small-size asymptotic properties is suggested. However, the questions of experimental justification of such a modification and its compatibility with the dislocation theory will require further study. The small-size asymptotic properties of other strain gradient theories of plasticity have not been analyzed, except for those of the previous Fleck-Hutchinson theory, which have been found reasonable.     

On large-strain finite element solutions of higher-order gradient crystal plasticity

A finite-strain higher-order gradient crystal plasticity model accounting for the backstress effect originating from the existence of geometrically necessary dislocations (GNDs) is applied to plane strain finite element analysis. Different element types are tested to seek out an element formulation that is reliable and useful for solving problems involving severe plastic deformation. In the present finite element formulation, the GND density rates are chosen to be additional nodal degrees of freedom. Different orders of shape functions are employed for the interpolation of displacement rates and GND density rates. Their effects on solutions are examined in detail by considering three boundary value problems: a simple shear of a constrained layer (a film), a compression problem with loading surfaces impenetrable to dislocations, and a tension problem involving shear band formation. In all the cases, the formulation in which eight-node elements with reduced integration and four-node elements with full integration are used respectively for displacement rates and the GND density rates gives reasonable solutions. In addition to the discussion on the choice of finite elements, detailed behavior in gradient-dependent solids, such as the accumulation of GND density and the distribution of backstress on each slip system, is investigated by utilizing the reliable computational results obtained.     

A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations

This study develops a gradient theory of single-crystal plasticity that accounts for geometrically necessary dislocations. The theory is based on classical crystalline kinematics; classical macroforces; microforces for each slip system consistent with a microforce balance; a mechanical version of the second law that includes, via the microforces, work performed during slip; a rate-independent constitutive theory that includes dependences on a tensorial measure of geometrically necessary dislocations. The microforce balances are shown to be equivalent to nonlocal yield conditions for the individual slip systems. The field equations consist of the yield conditions coupled to the standard macroscopic force balance; these are supplemented by classical macroscopic boundary conditions in conjunction with nonstandard boundary conditions associated with slip. As an aid to solution, a weak (virtual power) formulation of the nonlocal yield conditions is derived. To make contact with classical dislocation theory, the microstresses are shown to represent counterparts of the Peach-Koehler force on a single dislocation.     

Size effects and idealized dislocation microstructure at small scales: Predictions of a Phenomenological model of Mesoscopic Field Dislocation Mechanics: Part I

A Phenomenological Mesoscopic Field Dislocation Mechanics (PMFDM) model is developed, extending continuum plasticity theory for studying initial-boundary value problems of small-scale plasticity. PMFDM results from an elementary space-time averaging of the equations of Field Dislocation Mechanics (FDM), followed by a closure assumption from any strain-gradient plasticity model that attempts to account for effects of geometrically necessary dislocations (GNDs) only in work hardening. The specific lower-order gradient plasticity model chosen to substantiate this work requires one additional material parameter compared to its conventional continuum plasticity counterpart. The further addition of dislocation mechanics requires no additional material parameters. The model (a) retains the constitutive dependence of the free-energy only on elastic strain as in conventional continuum plasticity with no explicit dependence on dislocation density, (b) does not require higher-order stresses, and (c) does not require a constitutive specification of a ‘back-stress’ in the expression for average dislocation velocity/plastic strain rate. However, long-range stress effects of average dislocation distributions are predicted by the model in a mechanistically rigorous sense. Plausible boundary conditions (with obvious implication for corresponding interface conditions) are discussed in some detail from a physical point of view. Energetic and dissipative aspects of the model are also discussed. The developed framework is a continuous-time model of averaged dislocation plasticity, without having to rely on the notion of incremental work functions, their convexity properties, or their minimization. The tangent modulus relating stress rate and total strain rate in the model is the positive-definite tensor of linear elasticity, and this is not an impediment to the development of idealized microstructure in the theory and computations, even when such a convexity property is preserved in a computational scheme. A model of finite deformation, mesoscopic single crystal plasticity is also presented, motivated by the above considerations.Lower-order gradient plasticity appears as a constitutive limit of PMFDM, and the development suggests a plausible boundary condition on the plastic strain rate for this limit that is appropriate for the modeling of constrained plastic flow in three-dimensional situations.     

A crystal plasticity model that incorporates stresses and strains due to slip gradients

This work is concerned with incorporating the kinematic and stress effects of excess dislocations in a constitutive model for the elastoplastic behavior of crystalline materials. The foundation of the model is a three term multiplicative decomposition of the deformation gradient in which the two classical terms of plastic and elastic deformation are included along with an additional term for long range strain due to the collective effects of excess dislocations. The long range strain is obtained from an assumed density of Volterra edge dislocations and is directly related to gradients in slip. A new material parameter emerges which is the size the region about a continuum point that contributes to long range strains.Using Hookean elasticity, the stress at a point is linearly related to the sum of the elastic plus the long range strain fields. However, the driving force for slip is postulated to be due only to the elastic stress so that the long range stress is a back stress in the constitutive relationship for plastic deformation. A consistent balance of the total deformation rate with the three proposed mechanisms of deformation leads to a set of differential equations that can be solved for the elastic stress, rotation and pressure which then implicitly defines the material state and equilibrium stress. Results from the simulation of a tapered tensile specimen demonstrate that the constitutive model exhibits isotropic and kinematic type hardening effects as well as changes in the pattern of plastic deformation and necking when compared to a material without slip gradient effects.     

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.     

Experiments and theory in strain gradient elasticity

Conventional strain-based mechanics theory does not account for contributions from strain gradients. Failure to include strain gradient contributions can lead to underestimates of stresses and size-dependent behaviors in small-scale structures. In this paper, a new set of higher-order metrics is developed to characterize strain gradient behaviors. This set enables the application of the higher-order equilibrium conditions to strain gradient elasticity theory and reduces the number of independent elastic length scale parameters from five to three. On the basis of this new strain gradient theory, a strain gradient elastic bending theory for plane-strain beams is developed. Solutions for cantilever bending with a moment and line force applied at the free end are constructed based on the new higher-order bending theory. In classical bending theory, the normalized bending rigidity is independent of the length and thickness of the beam. In the solutions developed from the higher-order bending theory, the normalized higher-order bending rigidity has a new dependence on the thickness of the beam and on a higher-order bending parameter, b_h. To determine the significance of the size dependence, we fabricated micron-sized beams and conducted bending tests using a nanoindenter. We found that the normalized beam rigidity exhibited an inverse squared dependence on the beam's thickness as predicted by the strain gradient elastic bending theory, and that the higher-order bending parameter, b_h, is on the micron-scale. Potential errors from the experiments, model and fabrication were estimated and determined to be small relative to the observed increase in beam's bending rigidity. The present results indicate that the elastic strain gradient effect is significant in elastic deformation of small-scale structures.