Coupled DDD–FEM modeling on the mechanical behavior of microlayered metallic multilayer film at elevated temperature

To investigate the mechanical behavior of the microlayered metallic thin films (MMMFs) at elevated temperature, an enhanced discrete-continuous model (DCM), which couples rather than superposes the two-dimensional climb/glide-enabled discrete dislocation dynamics (2D-DDD) with the linearly elastic finite element method (FEM), is developed in this study. In the present coupling scheme, two especial treatments are made. One is to solve how the plastic strain captured by the DDD module is transferred properly to the FEM module as an eigen-strain; the other is to answer how the stress field computationally obtained by the FEM module is transferred accurately to the DDD module to drive those discrete dislocations moving correctly. With these two especial treatments, the interactions between adjacent dislocations and between dislocation pile-ups and inter-phase boundaries (IBs), which are crucial to the strengthening effect in MMMFs, are carefully taken into account. After verified by comparing the computationally predicted results with the theoretical solutions for a dislocation residing in a homogeneous material and nearby a bi-material interface, this 2D-DDD/FEM coupling scheme is used to model the tensile mechanical behaviors of MMMFs at elevated temperature. The strengthening mechanism of MMMFs and the layer thickness effect are studied in detail, with special attentions to the influence of dislocation climb on them.     

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.     

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.     

Tensile response of passivated films with climb-assisted dislocation glide

The tensile response of single crystal films passivated on two sides is analysed using climb enabled discrete dislocation plasticity. Plastic deformation is modelled through the motion of edge dislocations in an elastic solid with a lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and dislocation annihilation incorporated through a set of constitutive rules. The dislocation motion in the films is by glide-only or by climb-assisted glide whereas in the surface passivation layers dislocation motion occurs by glide-only and penalized by a friction stress. For realistic values of the friction stress, the size dependence of the flow strength of the oxidised films was mainly a geometrical effect resulting from the fact that the ratio of the oxide layer thickness to film thickness increases with decreasing film thickness. However, if the passivation layer was modelled as impenetrable, i.e. an infinite friction stress, the plastic hardening rate of the films increases with decreasing film thickness even for geometrically self-similar specimens. This size dependence is an intrinsic material size effect that occurs because the dislocation pile-up lengths become on the order of the film thickness. Counter-intuitively, the films have a higher flow strength when dislocation motion is driven by climb-assisted glide compared to the case when dislocation motion is glide-only. This occurs because dislocation climb breaks up the dislocation pile-ups that aid dislocations to penetrate the passivation layers. The results also show that the Bauschinger effect in passivated thin films is stronger when dislocation motion is climb-assisted compared to films wherein dislocation motion is by glide-only.     

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.     

Elastic interaction between edge dislocation,concentrated force,point heat source and edge crack in a semi-infinite plane

We investigate the interaction between edge crack and edge dislocation as well as concentrated force and point heat source. The stress intensity factors at the edge crack tip and the image forces acting on the edge dislocation are calculated. The influence of the concentrated force, point heat source and edge dislocation on the shielding and anti-shielding effects to edge crack as well as the glide and climb forces acting on the edge dislocation is examined in detail. The results indicate that the shielding and anti-shielding effects increase acutely with the increment of concentrated force and point heat source. In addition, the glide and climb forces increase acutely with the decrement of the distance between dislocation and crack tip.     

A constitutive model for creep-plasticity interaction based on dislocation dynamics

A glide-plus-climb micromechanism of dislocation evolution with the formation of subgrains is proposed for modelling of the creep-plasticity interaction (CPI). The long-range internal stress can be divided into the resistance for dislocation climb in subgrain boundaries and that for dislocation glide within grains or subgrains. Their evolution equations are then derived based on dislocation dynamics. Furthermore, a unified constitutuve model for CPI is developed from Orowan's formula. Theoretical calculations on the basis of this model show a very good agreement between the model prediction and experimental results of benchmark tests for 2 1/4 Cr-1 Mo steel at 600°C.     

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.     

High-temperature discrete dislocation plasticity

A framework for solving problems of dislocation-mediated plasticity coupled with point-defect diffusion is presented. The dislocations are modeled as line singularities embedded in a linear elastic medium while the point defects are represented by a concentration field as in continuum diffusion theory. Plastic flow arises due to the collective motion of a large number of dislocations. Both conservative (glide) and nonconservative (diffusion-mediated climb) motions are accounted for. Time scale separation is contingent upon the existence of quasi-equilibrium dislocation configurations. A variational principle is used to derive the coupled governing equations for point-defect diffusion and dislocation climb. Superposition is used to obtain the mechanical fields in terms of the infinite-medium discrete dislocation fields and an image field that enforces the boundary conditions while the point-defect concentration is obtained by solving the stress-dependent diffusion equations on the same finite-element grid. Core-level boundary conditions for the concentration field are avoided by invoking an approximate, yet robust kinetic law. Aspects of the formulation are general but its implementation in a simple plane strain model enables the modeling of high-temperature phenomena such as creep, recovery and relaxation in crystalline materials. With emphasis laid on lattice vacancies, the creep response of planar single crystals in simple tension emerges as a natural outcome in the simulations. A large number of boundary-value problem solutions are obtained which depict transitions from diffusional to power-law creep, in keeping with long-standing phenomenological theories of creep. In addition, some unique experimental aspects of creep in small scale specimens are also reproduced in the simulations.     

Gradient plasticity constitutive model reflecting the ultrafine micro-structure scale: the case of severely deformed copper

A further development of the mechanism-based strain gradient plasticity model well established in literature is reported. The major new element is the inclusion of the cell size effect in dislocation cell forming materials. It is based on a ‘phase mixture’ approach in which the dislocation cell interiors and dislocation cell walls are treated as separate ‘phases’. The model was applied to indentation testing of copper severely pre-strained by equal channel angular pressing. The deformation behaviour and the intrinsic length scale parameter of the gradient plasticity model were related to the micro-structural characteristics, notably the dislocation cell size, resulting from the deformation history of the material.     

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.     

Predictive modeling of nanoindentation-induced homogeneous dislocation nucleation in copper

Nanoscale contact of material surfaces provides an opportunity to explore and better understand the elastic limit and incipient plasticity in crystals. Homogeneous nucleation of a dislocation beneath a nanoindenter is a strain localization event triggered by elastic instability of the perfect crystal at finite strain. The finite element calculation, with a hyperelastic constitutive relation based on an interatomic potential, is employed as an efficient method to characterize such instability. This implementation facilitates the study of dislocation nucleation at length scales that are large compared to atomic dimensions, while remaining faithful to the nonlinear interatomic interactions. An instability criterion based on bifurcation analysis is incorporated into the finite element calculation to predict homogeneous dislocation nucleation. This criterion is superior to that based on the critical resolved shear stress in terms of its accuracy of prediction for both the nucleation site and the slip character of the defect. Finite element calculations of nanoindentation of single crystal copper by a cylindrical indenter and predictions of dislocation nucleation are validated by comparing with direct molecular dynamics simulations governed by the same interatomic potential. Analytic 2D and 3D linear elasticity solutions based on the Stroh formalism are used to benchmark the finite element results. The critical configuration of homogeneous dislocation nucleation under a spherical indenter is quantified with full 3D finite element calculations. The prediction of the nucleation site and slip character is verified by direct molecular dynamics simulations. The critical stress state at the nucleation site obtained from the interatomic potential is in quantitative agreement with ab initio density functional theory calculation.     

Multiscale modelling of the plastic anisotropy and deformation texture of polycrystalline materials

A hierarchical multilevel method is presented for the plastic deformation of polycrystalline materials with texture-induced anisotropy. It is intended as a constitutive material model for finite element codes for the simulation of metal forming processes or for the prediction of forming limits. It consists of macroscopic models of which the parameters are to be identified using the results of two-level (meso/macro) or three-level (micro/meso/macro) models. A few such two-level models are presented, ranging from the full-constraints Taylor model to the crystal-plasticity finite element models, including the grain interaction models GIA, LAMEL and ALAMEL. Validation efforts based on experimental cold rolling textures obtained for steel and aluminium alloys are shortly discussed. An assessment is also given of the assumptions of the LAMEL and ALAMEL models concerning stress and strain rate heterogeneity at grain boundaries, based on the results of a crystal plasticity finite element study. Finally a recent three-level model which also looks at the microscopic level (dislocation substructure) is discussed.     

单晶易滑移阶段位错结构形成的动力学分析

提出了偶极子的保守攀移机制，并建立了一个新的单滑移位错动力学模型，应用该模型揭示了单晶硬化Ⅰ阶段（易滑移阶段）一种平面列阵结构———地毯（ｃａｒｐｅｔｓ）结构的形成，与实验吻合．该模型的特点是计及了偶极子的滑移和攀移机制；正、负可动位错的滑移、攀移、交滑移引起的位错线的三维运动以及位错的增殖和反应．线性稳定性分析和非线性分叉分析表明：位错花样（ｐａｔ ｔｅｒｎ）的形成是初始统计均匀分布位错系统在外力驱使下远离平衡态后产生动力学失稳形成的一种稳定结构．研究还揭示了地毯结构形成导致宏观硬化减少，易滑移阶段出现的本质．     

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.     

The activation volume associated with the plastic deformation of ice

Stress relaxation experiments are carried out on single, bi, tri and quadri crystals of ice to obtain information on the rate controlling process. The results are analyzed with the rate theory developed previously. The study indicated that the energy barrier is asymmetrical and that the rate controlling process is associated with the Peierls barrier, with the dislocation intersection mechanism, or with the non-conservative motion of jogs. It seems unlikely that climb would control the dislocation motion in ice.Formerly Research Officer, Geotechnical Section, Division of Building Research, National Research Council of Canada, Ottawa.     

Three-dimensional dislocation loops generated from a weak inclusion in a strained material heterostructure

Heterogeneous nucleation and spread of dislocation loops driven by high epitaxial strain characterizes a conceivable failure mode of multi-layer material structures of potential interest for microelectronic applications. A three-dimensional boundary element method with a singularity exclusion scheme is applied herein for dislocation loops nucleated from a weak spherical inclusion bisecting the epitaxial interface between a strained layer and its substrate. The results show that the critical epitaxial strain to nucleate a dislocation loop minimizes at an intermediate range of defect sizes, namely, from about 5 to 500 nm for a GeSi alloy strained layer on a Si substrate. The expansion of the nucleated dislocation loops around the weak inclusion is simulated numerically, and the results depict the formation of threading dislocations in both uncapped and capped epitaxial surface layers. The pair of threading dislocations are driven out on opposite sides of the inclusion, leaving behind arrays of misfit dislocations along the interface. The interaction of multiple dislocation loops generated from one inclusion is also considered.     

On dislocation patterning: Multiple slip effects in the rate equation approach

Strain localization and dislocation pattern formation are typical features of plastic deformation in metals and alloys. Glide and climb dislocation motion, along with accompanying production/annihilation processes, lead to the occurrence of instabilities of initially uniform dislocation distributions. These instabilities result to the development of various types of dislocation microstructures (dislocation cells, slip and kink bands, persistent slip bands, labyrinth structures, etc.), depending on the externally applied loading and the intrinsic lattice constraints. The term “dislocation patterning” was introduced over 20 years ago by the third author and a corresponding “gradient dislocation dynamics” framework was suggested to describe such phenomena. In the W–A model proposed at that time by the last two authors, it was shown how coupled nonlinear evolution equations of the reaction-diffusion type for the forest (immobile) and gliding (mobile) dislocation densities can generate dislocation microstructures which correspond to walls perpendicular to the slip direction for Cu-crystals oriented for single slip under cyclic loading conditions. This model is adapted to the multiple slip case here. Weakly nonlinear analysis predicts that dislocation patterns should correspond to domains of walls perpendicular to each slip direction and separated by domain walls in the same orientations. This result is confirmed by numerical analysis and experimental observations. The present model generalizes the original W–A model to the case of multiple slip and considers also explicitly gradient effects by allowing for non-uniform dislocation velocities and internal stress effects.     

On XFEM applications to dislocations and interfaces

A method for modelling dislocations in systems with arbitrary materials interfaces is described. The method is based on the extended finite element method (XFEM) where dislocations are modelled in the manner of the Volterra dislocation model. A method for calculating the Peach–Koehler force by J-integrals in this framework is studied. The method is compared to closed form solutions for interface problems and excellent accuracy is obtained. The convergence and accuracy of the method is studied in two problems where analytical solutions are available: an edge dislocation interacting with a free-surface and an edge dislocation interacting with a bimaterial interface. The applicability of the method to more complicated problems is illustrated by the modelling of slip misorientation of an edge dislocation with a glide plane intersecting a material interface and dislocations in a multi-material domain with non-parallel interfaces.