Three-dimensional formulation of dislocation climb

We derive a Green's function formulation for the climb of curved dislocations and multiple dislocations in three-dimensions. In this new dislocation climb formulation, the dislocation climb velocity is determined from the Peach–Koehler force on dislocations through vacancy diffusion in a non-local manner. The long-range contribution to the dislocation climb velocity is associated with vacancy diffusion rather than from the climb component of the well-known, long-range elastic effects captured in the Peach–Koehler force. Both long-range effects are important in determining the climb velocity of dislocations. Analytical and numerical examples show that the widely used local climb formula, based on straight infinite dislocations, is not generally applicable, except for a small set of special cases. We also present a numerical discretization method of this Green's function formulation appropriate for implementation in discrete dislocation dynamics (DDD) simulations. In DDD implementations, the long-range Peach–Koehler force is calculated as is commonly done, then a linear system is solved for the climb velocity using these forces. This is also done within the same order of computational cost as existing discrete dislocation dynamics methods.     

Chemically and mechanically driven creep due to generation and annihilation of vacancies with non-ideal sources and sinks

The classical concept of Nabarro creep is extended for a general dislocation microstructure. The specific mechanism of the creep consists in generation and annihilation of vacancies at dislocation jogs acting as non-ideal sources and sinks for vacancies. This mechanism causes the climb of dislocations, allowing for local volume and shape change. The final kinetic equations, relating the dislocation microstructure and the local stress state to the creep rate, are derived by means of the thermodynamic extremal principle. Closed-form equations for the creep rate are derived for isotropic polycrystals. Based on the model the creep rate in the ferritic P-91 type steel at very low applied stress is evaluated and compared with experiment.     

Analysis of multiple axisymmetric annular cracks in a piezoelectric medium

An axisymmetric annular electric dislocation is defined. The solution of axisymmetric electric and Volterra climb and glide dislocations in an infinite transversely isotropic piezoelectric domain is obtained by means of Hankel transforms. The distributed dislocation technique is used to construct integral equations for a system of co-axial annular cracks with so-called permeable and impermeable electric boundary conditions on the crack faces where the domain is under axisymmetric electromechanical loading. These equations are solved numerically to obtain dislocation densities on the crack surfaces. The dislocation densities are employed to determine field intensity factors for a system of interacting annular and/or penny-shaped cracks.     

Investigations of pipe-diffusion-based dislocation climb by discrete dislocation dynamics

A new numerical dislocation climb model based on incorporating the pipe diffusion theory (PDT) of vacancies with 3D discrete dislocation dynamics (DDD) is developed. In this model we hold that the climb rate of dislocations is determined by the gradient of the vacancy concentration on the segment, but not by the mechanical climb force as traditionally believed. The nodal forces on discrete dislocation segments in DDD simulation are transferred to PDT to calculate the vacancy concentration gradient. This transfer establishes a bridge connecting the DDD and PDT. The model is highly efficient and accurate. As verifications, two typical climb-involved examples are predicted, e.g. the activation of a Bardeen-Herring source as well as the shrinkage and annihilation of prismatic loops. Finally, the model is applied to study the breakup process of an infinite edge dislocation dipole into prismatic loops. This coupling methodology provides us a useful tool to intensively study the evolution of dislocation microstructures at high temperatures.     

In-plane analysis of a cracked orthotropic half-plane

The stress fields in an orthotropic half-plane containing Volterra type climb and glide edge dislocations under plane stress condition are derived. The dislocation solutions are utilized to formulate integral equations for dislocation density functions on the surface of smooth cracks embedded in the half-plane under in-plane loads. The integral equations are of Cauchy singular type which are solved numerically. The dislocation density functions are employed to evaluate modes I and II stress intensity factors for multiple cracks with different configurations.     

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.     

Singularity-free dislocation dynamics with strain gradient elasticity

The singular nature of the elastic fields produced by dislocations presents conceptual challenges and computational difficulties in the implementation of discrete dislocation-based models of plasticity. In the context of classical elasticity, attempts to regularize the elastic fields of discrete dislocations encounter intrinsic difficulties. On the other hand, in gradient elasticity, the issue of singularity can be removed at the outset and smooth elastic fields of dislocations are available. In this work we consider theoretical and numerical aspects of the non-singular theory of discrete dislocation loops in gradient elasticity of Helmholtz type, with interest in its applications to three dimensional dislocation dynamics (DD) simulations. The gradient solution is developed and compared to its singular and non-singular counterparts in classical elasticity using the unified framework of eigenstrain theory. The fundamental equations of curved dislocation theory are given as non-singular line integrals suitable for numerical implementation using fast one-dimensional quadrature. These include expressions for the interaction energy between two dislocation loops and the line integral form of the generalized solid angle associated with dislocations having a spread core. The single characteristic length scale of Helmholtz elasticity is determined from independent molecular statics (MS) calculations. The gradient solution is implemented numerically within our variational formulation of DD, with several examples illustrating the viability of the non-singular solution. The displacement field around a dislocation loop is shown to be smooth, and the loop self-energy non-divergent, as expected from atomic configurations of crystalline materials. The loop nucleation energy barrier and its dependence on the applied shear stress are computed and shown to be in good agreement with atomistic calculations. DD simulations of Lomer–Cottrell junctions in Al show that the strength of the junction and its configuration are easily obtained, without ad-hoc regularization of the singular fields. Numerical convergence studies related to the implementation of the non-singular theory in DD are presented.     

THERMODYNAMIC VARIATIONAL APPROACH FOR CLIMB OF AN EDGE DISLOCATION

A general thermodynamic variational approach is applied to study the force on an edge dislocation, which drives the dislocation to climb. Our attention is focused on the physical mechanism responsible for dislocation climb. A dislocation in a material element climbs as a result of vacancies diffusing into or out from the dislocation core, with the dislocation acting as a source or a sink for vacancy diffusion in the material element. The basic governing equations for dislocation climb and the climb forces on the dislocation are obtained naturally as a result of the present thermodynamic variational approach.     

Elastodynamic analysis of a plane weakened by several cracks

The stress fields in an infinite plane containing Volterra type climb and glide edge dislocations under time-harmonic excitation are derived. The dislocation solutions are utilized to formulate integral equations for dislocation density functions on the surfaces of smooth cracks. The integral equations are of Cauchy singular type which are solved numerically for several different cases of crack configurations and arrangements. The results are used to evaluate modes I and II stress intensity factors for multiple smooth cracks.     

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.     

Multiple interacting cracks in an orthotropic layer

The stress fields in an orthotropic layer containing climb and glide edge dislocations are obtained by means of the complex Fourier transform. Stress analysis in the intact layer under in-plane point loads is also carried out. These solutions are employed to derive integral equations for the layers weakened by several interacting cracks subject to in-plane deformation. The integral equations are of Cauchy singular type. These equations are solved numerically for the density of dislocations on a crack surface. The dislocation densities are utilized to derive stress intensity factor for cracks. Several examples are solved and the interaction between the two cracks is investigated.     

Boundary integral equations for 2D elasticity and its application in discrete dislocation dynamics simulation in finite body: 1. General theory

A unified approach, originating from Cauchy integral theorem, is presented to derive boundary integral equations for two dimensional elasticity problems. Several sets of boundary integral equations are derived and their relations are revealed. Explicit expressions for materials with different symmetry planes are listed. Special attention is given to the formulation that is based on the tractions and the tangential derivatives of displacements along solid boundary, since its integral kernels have the weakest singularities. The formulation is further extended to include singular points, such as dislocations and line forces, in a finite body, so that the singular stress field can be directly obtained from solving the integral equations on the external boundary, without involving the linear superposition technique that was often used in the literature. Its application in simulating discrete dislocation motion in a finite solid body is discussed.     

ASYMPTOTIC SOLUTIONS OF MODE I STEADY GROWTH CRACK IN MATERIALS UNDER CREEP CONDITIONS

An asymptotic analysis is made on problems with a steady-state crack growth coupled with a creep law model under tensile loads. Asymptotic equations of crack tip fields in creep materials are derived and solved numerically under small scale conditions. Stress and strain functions are adopted under a polar coordinate system. The governing equations of asymptotic fields are obtained by inserting the stress field and strain field into the material law. The crack growth rate rather than fracture criterion plays an important role in the crack tip fields of materials with creep behavior.     

A multi-scale algorithm for dislocation creep at elevated temperatures

Dislocation creep at elevated temperatures plays an important role for plastic deformation in crystalline metals. When using traditional discrete dislocation dynamics(DDD) to capture this process, we often need to update the forces on N dislocations involving ～N~2 interactions. In this letter, we introduce a multi-scale algorithm to speed up the calculations by dividing a sample of interest into sub-domain grids:dislocations within a characteristic area interact following the conventional way, but their interaction with dislocations in other grids are simplified by lumping all dislocations in another grid as a super one. Such a multi-scale algorithm lowers the computational load to ～N 1.5. We employed this algorithm to model dislocation creep in Al-Mg alloy. The simulation leads to a power-law creep rate in consistent with experimental observations. The stress exponent of the power-law creep is a resultant of dislocations climb for ～5 and viscous dislocations glide for ～3.     

Dislocation nucleation from bicrystal interfaces and grain boundary ledges: Relationship to nanocrystalline deformation

Molecular dynamics simulations are used to evaluate the primary interface dislocation sources and to estimate both the free enthalpy of activation and the critical emission stress associated with the interfacial dislocation emission mechanism. Simulations are performed on copper to study tensile failure of a planar Σ5 {2 1 0} 53.1° interface and an interface with the same misorientation that contains a ledge. Simulations reveal that grain boundary ledges are more favorable as dislocation sources than planar regions of the interface and that their role is not limited to that of simple dislocation donors. The parameters extracted from the simulations are utilized in a two-phase composite mesoscopic model for nanocrystalline deformation that includes the effects of both dislocation emission and dislocation absorption mechanisms. A self-consistent approach based on the Eshelby solution for grains as ellipsoidal inclusions is augmented by introduction of stress concentration in the constitutive law of the matrix phase to account for more realistic grain boundary effects. Model simulations suggest that stress concentration is required in the standard continuum theory to activate the coupled grain boundary dislocation emission and absorption mechanisms when activation energy of the dislocation source is determined from atomistic calculation on grain boundaries without consideration of impurities or other extrinsic defects.     

Continuum representation of systems of dislocation lines: A general method for deriving closed-form evolution equations

Plasticity is governed by the evolution of, in general anisotropic, systems of dislocations. We seek to faithfully represent this evolution in terms of density-like variables which average over the discrete dislocation microstructure. Starting from T. Hochrainer's continuum theory of dislocations (CDD) (Hochrainer, 2015), we introduce a methodology based on the ‘Maximum Information Entropy Principle’ (MIEP) for deriving closed-form evolution equations for dislocation density measures of different order. These equations provide an optimum representation of the kinematic properties of systems of curved and connected dislocation lines with the information contained in a given set of density measures. The performance of the derived equations is benchmarked against other models proposed in the literature, using discrete dislocation dynamics simulations as a reference. As a benchmark problem we study dislocations moving in a highly heterogeneous, persistent-slip-band like geometry. We demonstrate that excellent agreement with discrete simulations can be obtained in terms of a very small number of averaged dislocation fields containing information about the edge and screw components of the total and excess (geometrically necessary) dislocation densities. From these the full dislocation orientation distribution which emerges as dislocations move through a channel-wall structure can be faithfully reconstructed.     

Dislocation Patterns and Work-Hardening in Crystalline Plasticity

We propose a continuum model for the evolution of the total dislocation densities in fcc crystals, in the framework of rate-independent plasticity. The basic physical features which are taken into account are: (i) the role of dislocations in hardening; (ii) the relations between the slip velocity and dislocation mobility; (iii) the energetics of self and mutual interactions between dislocations; (iv) nonlocal effects in the interaction between dislocations. A set of reaction–diffusion equations is obtained, with mobilities depending on the slip velocities, which is able to describe the formation of dislocation walls and cells. To this effect, the results of numerical simulations in two special cases are presented. Mathematics Subject Classifications (2000) 74C15, 74C20.     

Finite element approximation of field dislocation mechanics

A tool for studying links between continuum plasticity and dislocation theory within a field framework is presented. A finite element implementation of the geometrically linear version of a recently proposed theory of field dislocation mechanics (J. Mech. Phys. Solids 49 (2001) 761; Proc. Roy. Soc. 459 (2003) 1343; J. Mech. Phys. Solids 52 (2004) 301) represents the main idea behind the tool. The constitutive ingredients of the theory under consideration are simply elasticity and a specification of dislocation velocity and nucleation. The set of equations to be approximated are non-standard in the context of solid mechanics applications. It comprises the standard second-order equilibrium equations, a first-order div-curl system for the elastic incompatibility, and a first-order, wave-propagative system for the evolution of dislocation density. The latter two sets of equations require special treatment as the standard Galerkin method is not adequate, and are solved utilizing a least-squares finite element strategy. The implementation is validated against analytical results of the classical elastic theory of dislocations and analytical results of the theory itself. Elastic stress fields of dislocation distributions in generally anisotropic media of finite extent, deviation from elastic response, yield-drop, and back-stress are shown to be natural consequences of the model. The development of inhomogeneity, from homogeneous initial conditions and boundary conditions corresponding to homogeneous deformation in conventional plasticity, is also demonstrated. To our knowledge, this work represents the first computational implementation of a theory of dislocation mechanics where no analytical results, singular solutions in particular, are required to formulate the implementation. In particular, a part of the work is the first finite element implementation of Kröner's linear elastic theory of continuously distributed dislocations in its full generality.     

Interaction between phase transformations and dislocations at the nanoscale. Part 1. General phase field approach

Thermodynamically consistent, three-dimensional (3D) phase field approach (PFA) for coupled multivariant martensitic transformations (PTs), including cyclic PTs, variant–variant transformations (i.e., twinning), and dislocation evolution is developed at large strains. One of our key points is in the justification of the multiplicative decomposition of the deformation gradient into elastic, transformational, and plastic parts. The plastic part includes four mechanisms: dislocation motion in martensite along slip systems of martensite and slip systems of austenite inherited during PT and dislocation motion in austenite along slip systems of austenite and slip systems of martensite inherited during reverse PT. The plastic part of the velocity gradient for all these mechanisms is defined in the crystal lattice of the austenite utilizing just slip systems of austenite and inherited slip systems of martensite, and just two corresponding types of order parameters. The explicit expressions for the Helmholtz free energy and the transformation and plastic deformation gradients are presented to satisfy the formulated conditions related to homogeneous thermodynamic equilibrium states of crystal lattice and their instabilities. In particular, they result in a constant (i.e., stress- and temperature-independent) transformation deformation gradient and Burgers vectors. Thermodynamic treatment resulted in the determination of the driving forces for change of the order parameters for PTs and dislocations. It also determined the boundary conditions for the order parameters that include a variation of the surface energy during PT and exit of dislocations. Ginzburg–Landau equations for dislocations include variation of properties during PTs, which in turn produces additional contributions from dislocations to the Ginzburg–Landau equations for PTs. A complete system of coupled PFA and mechanics equations is presented. A similar theory can be developed for PFA to dislocations and other PTs, like reconstructive PTs and diffusive PTs described by the Cahn–Hilliard equation, as well as twinning and grain boundaries evolution.