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.     

Continuum and discrete models of dislocation pile-ups. I. Pile-up at a lock

A mathematical methodology for analysing pile-ups of large numbers of dislocations is described. As an example, the pile-up of n identical screw or edge dislocations in a single slip plane under the action of an external force in the direction of a locked dislocation in that plane is considered. As n→∞ there is a well-known formula for the number density of the dislocations, but this density is singular at the lock and it cannot predict the stress field there or the force on the lock. This poses the interesting analytical and numerical problem of matching a local discrete model near the lock to the continuum model further away.     

Study of size effects in thin films by means of a crystal plasticity theory based on DiFT

In a recent publication, we derived the mesoscale continuum theory of plasticity for multiple-slip systems of parallel edge dislocations, motivated by the statistical-based nonlocal continuum crystal plasticity theory for single-glide given by Yefimov et al. [2004b. A comparison of a statistical-mechanics based plasticity model with discrete dislocation plasticity simulations. J. Mech. Phys. Solids 52, 279-300]. In this dislocation field theory (DiFT) the transport equations for both the total dislocation density and geometrically necessary dislocation (GND) density on each slip system were obtained from the Peach-Koehler interactions through both single and pair dislocation correlations. The effect of pair correlation interactions manifested itself in the form of a back stress in addition to the external shear and the self-consistent internal stress. We here present the study of size effects in single crystalline thin films with symmetric double slip using the novel continuum theory. Two boundary value problems are analyzed: (1) stress relaxation in thin films on substrates subject to thermal loading, and (2) simple shear in constrained films. In these problems, earlier discrete dislocation simulations had shown that size effects are born out of layers of dislocations developing near constrained interfaces. These boundary layers depend on slip orientations and applied loading but are insensitive to the film thickness. We investigate the stress response to changes in controlled parameters in both problems. Comparisons with previous discrete dislocation simulations are discussed.     

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.     

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.     

On the Nonlinear Continuum Theory of Dislocations: A Gauge Field Theoretical Approach

A nonlinear continuum theory of material bodies with continuously distributed dislocations is presented, based on a gauge theoretical approach. Firstly, we derive the canonical conservation laws that correspond to the group of translations and rotations in the material space using Noether’s theorem. These equations give us the canonical Eshelby stress tensor as well as the total canonical angular momentum tensor. The canonical Eshelby stress tensor is neither symmetric nor gauge-invariant. Based on the Belinfante-Rosenfeld procedure, we obtain the gauge-invariant Eshelby stress tensor which can be symmetric relative to the reference configuration only for isotropic materials. The gauge-invariant angular momentum tensor is obtained as well. The decomposition of the gauge-invariant Eshelby stress tensor in an elastic and in a dislocation part gives rise to the derivation of the famous Peach-Koehler force.     

Determination of interaction forces between parallel dislocations by the evaluation of J integrals of plane elasticity

The Peach–Koehler expressions for the glide and climb components of the force exerted on a straight dislocation in an infinite isotropic medium by another straight dislocation are derived by evaluating the plane and antiplane strain versions of J integrals around the center of the dislocation. After expressing the elastic fields as the sums of elastic fields of each dislocation, the energy momentum tensor is decomposed into three parts. It is shown that only one part, involving mixed products from the two dislocation fields, makes a nonvanishing contribution to J integrals and the corresponding dislocation forces. Three examples are considered, with dislocations on parallel or intersecting slip planes. For two edge dislocations on orthogonal slip planes, there are two equilibrium configurations in which the glide and climb components of the dislocation force simultaneously vanish. The interactions between two different types of screw dislocations and a nearby circular void, as well as between parallel line forces in an infinite or semi-infinite medium, are then evaluated.     

Stress dependence of cross slip energy barrier for face-centered cubic nickel

The energy barrier for the cross slip of screw dislocations in face-centered cubic (FCC) nickel as a function of multiple stress components is predicted by both continuum line tension and discrete atomistic models. Contrary to Escaig's claim that the Schmid stress component has a negligible effect on the energy barrier, we find that the line tension model, when solved numerically, predicts comparable effects from the Schmid stress and the Escaig stress on the cross slip plane. When the line tension model is compared against an atomistic model for FCC nickel, a good agreement is found for the effect of the Escaig stress on the glide plane. However, the atomistic model predicts a stronger effect than the line tension model for the two stress components on the cross slip plane. This discrepancy is larger at higher stresses and is also more severe for the Escaig stress component than for the Schmid stress component.     

Continuum dynamics of the formation,migration and dissociation of self-locked dislocation structures on parallel slip planes

In continuum models of dislocations, proper formulations of short-range elastic interactions of dislocations are crucial for capturing various types of dislocation patterns formed in crystalline materials. In this article, the continuum dynamics of straight dislocations distributed on two parallel slip planes is modelled through upscaling the underlying discrete dislocation dynamics. Two continuum velocity field quantities are introduced to facilitate the discrete-to-continuum transition. The first one is the local migration velocity of dislocation ensembles which is found fully independent of the short-range dislocation correlations. The second one is the decoupling velocity of dislocation pairs controlled by a threshold stress value, which is proposed to be the effective flow stress for single slip systems. Compared to the almost ubiquitously adopted Taylor relationship, the derived flow stress formula exhibits two features that are more consistent with the underlying discrete dislocation dynamics: (i) the flow stress increases with the in-plane component of the dislocation density only up to a certain value, hence the derived formula admits a minimum inter-dislocation distance within slip planes; (ii) the flow stress smoothly transits to zero when all dislocations become geometrically necessary dislocations. A regime under which inhomogeneities in dislocation density grow is identified, and is further validated through comparison with discrete dislocation dynamical simulation results. Based on the findings in this article and in our previous works, a general strategy for incorporating short-range dislocation correlations into continuum models of dislocations is proposed.     

Nucleation of partial dislocations at a crack and its implication on deformation mechanisms of nanostructured metals

Nucleation of partial dislocations at a crack is analyzed based a multiscale model that incorporates atomic information into continuum-mechanics approach. The crack and the slip plane as the extension of the crack are modeled as a surface of displacement discontinuities embedded in an elastic medium. The atomic potential between the adjacent atomic layers along the slip plane is assumed to be the generalized stacking fault energy, which is obtained based on atomic calculations. The relative displacements along the slip plane, corresponding to the configurations of partial dislocations and stacking faults, are solved through the variational boundary integral method. The energetics of partial dislocation nucleation at the crack in FCC metals Al and Cu are comparatively studied for their distinctive difference in the intrinsic stacking fault energy. Compared with nucleation of perfect dislocations in previous studies, several new features have emerged. Among them, the critical stress and activation energy for nucleation of partial dislocations are markedly lowered. Depending on the value of stacking fault energy and crack configuration, the saddle-point configurations of partial dislocations can be vastly different in terms of the nucleation sequence and the size of the stacking fault. These findings have significant implication for identifying the fundamental dislocation and grain-boundary-mediated deformation mechanisms, which may account for the limiting strength and the high strain rate sensitivity of nanostructured metals.     

A piezoelectric screw dislocation interacting with a half-plane trimaterial composite

The electro-elastic stress investigation on the interaction between a screw dislocation and a half-plane trimaterial composite composed of three bonded dissimilar transversely isotropic piezoelectric materials is analyzed in the framework of linear piezoelectricity. Each layer is assumed to have the same material orientation with x ₃ in the poling direction. The dislocations are characterized by a discontinuous displacement and electric potential across the slip plane and are subjected to a line force and a line charge at the core. Based on the complex variable and the method of alternating technique, the solution of electric field and displacement field is expressed in terms of explicit series form. The solutions derived here can be applied to a variety of problems, for example, a half-plane bimaterial, a quarter-plane bimaterial, a quarter-plane material and a rectangular strip etc. Numerical results are provided to show the influences of the material combinations and geometric configurations on the electro-elastic fields and image force calculated through the generalized Peach-Koehler formula. The solutions proposed here can be served as Green??s functions for the analyses corresponding piezoelectric cracking problems.     

Elastic precursor decay and radiation from nonuniformly moving dislocations

Precursor decay in plate impact experiments on single crystals is re-examined from the viewpoint of the elastodynamics of moving dislocations. Superposition of solutions for many dislocations set in motion by an incident plane wave is used to relate the decay of the wave amplitude at the front of the plane wave to the density and velocity of dislocations at the wavefront. The resulting precursor decay relation is the same as the one derived from an elastic/visco-plastic model of the material, except for a small correction due to differences between the effects of forward and backward propagating dislocations. Motivated by this added support for the validity of the precursor decay equation, the values used for the quantities in this equation are re-examined. Recent experimental results and the elastodynamics analysis are interpreted as indicating that the commonly-used values of dislocation velocity are probably satisfactory, but that the values used for dislocation density are several orders of magnitude too small near the lapped surfaces of the crystal. These large dislocation densities are identified as the probable dominant cause of the lower-than-predicted precursor amplitudes that are recorded in experiments. More accurate experimental data and inclusion of the non-linear elasticity effects are essential in determining whether or not the observed precursor decay in the bulk of the specimen can be explained by the motion of dislocations present initially. Calculations of energy radiated from screw and edge dislocations that start from rest and move thereafter at constant velocity confirm that dislocation drag forces due to continuum elasticity effects are small for dislocation velocities less than, say, 80% of the elastic shear wave speed. At supersonic speeds the continuum drag effects become so large that sustained supersonic motion of dislocations appears unlikely.     

A discrete dislocation analysis of bending

Bending of a strip in plane strain is analyzed using discrete dislocation plasticity where the dislocations are modeled as line defects in a linear elastic medium. At each stage of loading, superposition is used to represent the solution in terms of the infinite medium solution for the discrete dislocations and a complementary solution that enforces the boundary conditions, which is non-singular and obtained from a linear elastic, finite element solution. The lattice resistance to dislocation motion, dislocation nucleation and dislocation annihilation are incorporated into the formulation through a set of constitutive rules. Solutions for cases with multiple slip systems and with a single slip system are presented. The bending moment versus rotation relation and the evolution of the dislocation structure are outcomes of the boundary value problem solution. The effects of slip geometry, obstacles to dislocation motion and specimen size on the moment versus rotation response are considered. Also, the evolution of the dislocation structure is studied with emphasis on the role of geometrically necessary dislocations. The dislocation structure that develops leads to well-defined slip bands, with the slip band spacing scaling with the specimen height.     

Constitutive analysis of finite deformation field dislocation mechanics

Driving forces for dislocation motion and nucleation in finite-deformation field dislocation mechanics are derived. The former establishes a rigorous analog of the Peach-Koehler force of classical elastic dislocation theory in a nonlinear, nonequilibrium field-theoretic context; the latter is a prediction of the theory. The structure of the stress response and permanent distortion are also derived. Sufficient boundary and initial conditions are indicated, and invariance under superposed rigid motions is discussed. Hyperelasticity and finite-deformation elastic theory of dislocations are shown to be special cases of the framework. Owing to the nonlocal nature of the theory, the results as well as the methods used to derive them appear to be novel.     

A gradient theory of small-deformation, single-crystal plasticity that accounts for GND-induced interactions between slip systems

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 densities of (geometrically necessary) edge and screw dislocations, densities that describe the accumulation of dislocations, and densities that characterize forest hardening. The form of the forest densities is based on an explicit kinematical expression for the normal Burgers vector on a slip plane.     

Dislocation Dynamics: Short-time Existence and Uniqueness of the Solution

We study a mathematical model describing dislocation dynamics in crystals. We consider a single dislocation line moving in its slip plane. The normal velocity is given by the Peach-Koehler force created by the dislocation line itself. The mathematical model is an eikonal equation with a velocity which is a non-local quantity depending on the whole shape of the dislocation line. We study the special case where the dislocation line is assumed to be a graph or a closed loop. In the framework of discontinuous viscosity solutions for Hamilton–Jacobi equations, we prove the existence and uniqueness of a solution for small time. We also give physical explanations and a formal derivation of the mathematical model. Finally, we present numerical results based on a level-sets formulation of the problem. These results illustrate in particular the fact that there is no general inclusion principle for this model.     

Micro-plasticity of surface steps under adhesive contact: Part I—Surface yielding controlled by single-dislocation nucleation

Mechanics of nano- and meso-scale contacts of rough surfaces is of fundamental importance in understanding deformation and failure mechanisms of a solid surface, and in engineering fabrication and reliability of small surface structures. We present a micro-mechanical dislocation model of contact-induced deformation of a surface step or ledge, as a unit process model to construct a meso-scale model of plastic deformations near and at a rough surface. This paper (Part I) considers onset of contact-induced surface yielding controlled by single-dislocation nucleation from a surface step. The Stroh formalism of anisotropic elasticity and conservation integrals are used to evaluate the driving force on the dislocation. The driving force together with a dislocation nucleation criterion is used to construct a contact-strength map of a surface step in terms of contact pressure, step height, surface adhesion and lattice resistance. Atomistic simulations of atomic surface-step indentation on a gold (1 0 0) surface have been also carried out with the embedded atom method. As predicted by the continuum dislocation model, the atomistic simulations also indicate that surface adhesion plays a significant role in dislocation nucleation processes. Instabilities due to adhesion and dislocation nucleation are evident. The atomistic simulation is used to calibrate the continuum dislocation nucleation criterion, while the continuum dislocation modeling captures the dislocation energetics in the inhomogeneous stress field of the surface-step under contact loading. Results show that dislocations in certain slip planes can be easily nucleated but will stay in equilibrium positions very close to the surface step, while dislocations in some other slip planes easily move away from the surface into the bulk. This phenomenon is called contact-induced near-surface dislocation segregation. As a consequence, we predict the existence of a thin tensile-stress sub-layer adjacent to the surface within the boundary layer of near-surface plastic deformation. In the companion paper (Part II), we analyze the surface hardening behavior caused by multiple dislocations.     

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.     

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.