Several problems related to the dynamics of dislocation sources and the plasticity of silicon crystals are investigated with the help of a mesoscopic simulation. The questions successively examined are the dynamics of a source of perfect dislocations and the conditions under which perfect or partial dislocations are emitted by a source. This leads to a discussion of the initial steps of the model proposed by Pirouz for mechanical twinning and, further, to the suggestion that a relation may exist between several transitions experimentally observed at low temperatures in elemental or compound semi-conductors: a change in the slope of the yield stress vs. temperature curves, a brittle-to-ductile transition and a change in the nature of the mobile dislocations. Finally, simulations are presented of the yield point phenomenon that is a well-known feature of Si and Ge crystals. The results are discussed in terms of evolutionary laws for the total dislocation density during straining.

A 3D dislocation dynamics (DD) model for plastic deformation, which connects the macroscopic mechanical properties to the basic physical laws that govern dislocation mobility and related interaction mechanisms, has been under development. In this model there is a set of critical reactions that, basically, determine the overall results of the simulations. These reactions are annihilation, formation of jogs, junctions, dipoles, and cross-slip. In this paper we discuss these reactions and the manner in which they influence the predicted stress-strain behavior in bcc metals. In particular, the formation (zipping) and strength of dipoles and junctions, and effect of jogs, using the dislocation dynamics model are examined. The strengths (unzipping) of these reactions for various configurations are determined by direct evaluation of the elastic interaction forces.

Peach-Koehler theory is implemented to simulate the motion of three-dimensionally interacting dislocations, located on various glide planes and having any allowed Burgers vector. The self-interaction is regularized by a modified Brown procedure, which remains stable and loses accuracy in a well-controlled manner as atomic dimensions are approached. The method is illustrated by applying it to several problems involving interacting dislocations in an fcc slip system. The strong interaction of two dislocations on intersecting glide planes is investigated with a view towards developing a set of rules to describe the outcome of such interactions. The effect of Frank-Read sources in relaxing a strained layer are illustrated, both for sources on parallel and on intersecting glide planes.

Small scale yielding around a plane strain mode I crack is analyzed using discrete dislocation dynamics. The dislocations are all of edge character, and are modeled as line singularities in an elastic material. At each stage of loading, superposition is used to represent the solution in terms of solutions for edge dislocations in a half-space and a complementary solution that enforces the boundary conditions. The latter is non-singular and obtained from a linear elastic, finite element solution. The lattice resistance to dislocation motion, dislocation nucleation, dislocation interaction with obstacles and dislocation annihilation are incorporated into the formulation through a set of constitutive rules. A relation between the opening traction and the displacement jumps across a cohesive surface ahead of the initial crack tip is also specified, so that crack initiation and crack growth emerge naturally. Material parameters representative of aluminum are employed. Two cases are considered that differ in the strength and density of dislocation obstacles. Results are presented for the evolution of the dislocation structure and the near-tip stress field during the early stages of crack growth.

Atomistic simulations are used to study cross slip of a single screw dislocation as well as screw dislocation dipole annihilation in Cu. A configuration space path techniquex is applied to determine, without presumptions about the saddle point, the minimum energy path of transition for cross slip. The cross slip process is that proposed by Friedel and Escaig, and the energy of the in-plane constriction initiating cross slip is determined. A minimum stable dipole height much smaller than previously inferred from experimental studies is found. Relaxed screw dislocation dipoles adopt a skew configuration due to the anisotropy of Cu. The path technique is applied to investigate annihilation of stable screw dislocation dipoles, and the energy barrier for annihilation as a function of dipole height is determined for both homogeneous and heterogeneous cross slip leading to the annihilation. The results might be used as quantitative input into meso-/macro-scopical modelling approaches which rely on parameters deduced from either simulation or experiment.

A new numerical model has been developed in order to study the plastic deformation of mesoscopic crystalline samples under complex boundary conditions. The model is based on the coupling of two types of simulations, a dislocation dynamics and a finite element code. The former accounts for the dislocation-based plastic properties of the material, thus replacing the usual constitutive form, while the latter treats the boundary value problem and cares of the mechanical equilibrium. In order to test the hybrid simulation and examine its accuracy, the self-stress fields of straight dislocations have been computed in a single crystal of finite size and compared with the predictions of the isotropic elasticity theory. The excellent agreement obtained emphasizes the enormous potential of such hybrid methods for a rigorous treatment of meso-macro problems in plasticity.

The theory of dislocation motion in materials with high Peierls stress relates dislocation mobility to the underlying kink mechanisms. While one has been able to describe certain qualitative features of dislocation behavior, important details of the atomic core mechanisms are lacking. We present a hybrid micro-meso approach to modeling the mobility of a single dislocation in Si in which the energetics of defect cores and kink mechanisms are treated by atomistic simulation, while dislocation motion under applied stress and at finite temperature is described through kinetic Monte Carlo. Three important aspects pertaining to treating the details of local structure and dynamics of kinks are incorporated in our approach: (1) Realistic complexity of (multiple) kink mechanisms in the dislocation core. (2) Full Peach-Koehler formalism for treatment of curved dislocation. (3) Detailed investigation of interaction between partials. This simulation methodology is used to calculate micron-scale dislocation mobility, with no adjustable parameters; specifically we obtain temperature and stress dependent velocity results that can be compared with experimental measurements.

Three dimensional (3D) cross-slipped core structures of a/2[110] screw dislocations in model FCC structures are simulated using lattice statics within the Embedded Atom Method (EAM) formalism using potentials fitted to the elastic and structural properties of FCC Ni as well as L10TiAl. 2 and 3-D Green's function (GF) techniques are used to relax the boundary forces in the simulations. The core structure of the constrictions are diffuse. At large separation distances between Shockley partials in the unconstricted configuration, the two constrictions formed by cross-slip onto a cross {111} plane have significantly different energy profiles suggesting that self-stress forces dominate the energetics of the cross-slip process. The variation in cross-slip energy with stacking-fault energy is in reasonable agreement with continuum predictions, excepting at high fault energy values as in L10TiAl. Cross-slip energies estimated for Cu, Ni and γ-TiAl from these calculations show reasonable agreement with experimental data. The cross-slip energy shows a significantly weaker dependence on Escaig stress as compared to elasticity calculations, with the activation volume for the cross-slip process being approximately 20b3 at an applied Escaig stress of 10-3μ in Cu.

In this paper we demonstrate by atomic computer simulation that the non-Schmid slip behavior in bcc metals is a direct consequence of the non-planar core structure of 1/2<111> screw dislocations and their response to the applied stress tensor. The analysis has been carried out in detail for tantalum using the Finnis-Sinclair type central force many-body potentials. Two distinct non-Schmid effects have been discerned. The first is twinning-antitwinning slip asymmetry on {112} planes. This is an intrinsic property of the bcc structure and depends on the sense of the applied glide stress. The second non-Schmid effect is extrinsic and is controlled by the non-glide shear stresses perpendicular to the total Burgers vector on {110} planes into which the stress-free core of screw dislocations spread.

In this paper, shear deformation at high strain rates is modeled within the framework of discrete dislocation plasticity. The method of discrete dislocation plasticity is extended to incorporate the temperature rise induced by moving dislocations. Also, the stress and displacement fields of a screw dislocation on inclined planes in a periodic structure are developed. The influence on the temperature rise on various micro-mechanical processes is discussed.

In the context of elastic dislocation theory, the glide of arbitrarily shaped dislocations near a free surface is simulated numerically. The simulation is made possible by utilizing a compact line-integral representation of the elastic field produced by a piecewise planar dislocation loop near a free surface. The interaction between a threading dislocation and a misfit dislocation in its path is simulated and the blocking effect is shown to be much more significant than found in simulations which neglect free surface effects.

The present work aims at studying the image stress and image Peach-Koehler force fields for three-dimensional dislocation configurations in a single crystal of finite volume. It is shown that the image stress field is significant within the entire crystal volume, and that the image Peach-Koehler force can be of the same order of magnitude as the direct interaction force calculated from the infinite domain solution. The results demonstrate that image stress gives rise to long-range interaction forces that are important in meso-scale dynamics of dislocation structures.

Kink-pair generation in three-fold screw dislocations in the bcc lattice is investigated within the framework of the generalised Peierls-Nabarro model. Using a piece-wise plane strain approximation, the apparent activation energy is predicted to vary with stress in a parabolic manner which is in good agreement with experimental findings.

A kinetic Monte Carlo simulation of dislocation motion is introduced. The dislocations are assumed to be composed of pure edge and screw segments only, and are assumed to be confined to a fixed lattice. The stress and temperature dependence of the dislocation velocity is studied. It is also noted that the simulated dislocations display kinetic roughening.

Recent research using molecular dynamics to simulate radiation damage due to displacement cascades in metals is reviewed. It includes results dealing with the effect on defect formation of primary knock-on atom energy and irradiation temperature. Clear dependencies and trends have emerged in these areas. In terms of the development of models to describe the evolution of radiation damage microstructure, the important parameters are not only the total number of Frenkel defects but also the distribution of their population in clusters and the form and mobility of these clusters. Results on these aspects are reviewed and it is shown that computer simulation is providing detailed information that paves the way for successful development of models of the evolution of damage beyond the stage of the cascade process.

After a brief introduction to shock wave propagation in solids, recent experimental developments to understand the real time response of shocked materials at various length scales are outlined. Results from two representative studies are summarized: xray diffraction to examine elastic-plastic deformation in shocked LiF crystals; and picosecond optical absorption to examine structural transformation in shocked CdS crystals. Issues related to examining material processes at different length scales in shock wave experiments are discussed briefly.

In the present research, the evolution of fractal aggregates in systems with conserved order parameter is studied. The aggregates are generated by diffusion limited aggregation (DLA). This model describes such important processes as annealing of dendrite inclusions in solids, healing of cracks in ceramics, temperature-induced transformations in composites, relaxation of rough surfaces, aging of colloid particles, etc. It is shown that the evolution in fractal media differs significantly from the evolution from the initially homogeneous state and leads to the different values of the scaling exponent.

We propose a multi length scale approach to modeling recrystallization which links a dislocation model, a cell growth model and a macroscopic model. Although this methodology and linking framework will be applied to recrystallization, it is also applicable to other types of phase transformations in bulk and layered materials. Critical processes such as the dislocation structure evolution, nucleation, the evolution of crystal orientations into a preferred texture, and grain size evolution all operate at different length scales. In this paper we focus on incorporating experimental measurements of dislocation substructures, misorientation measurements of dislocation boundaries, and dislocation simulations into a mesoscopic model of cell growth. In particular, we show how feeding information from the dislocation model into the cell growth model can create realistic initial microstructures.

The effects of fluid flow on the dendritic solidification morphology of pure materials is studied using a computational methodology based on a two-dimensional front tracking/finite difference method. A general single-field formulation is presented for the full coupling of phase change, fluid flow, and heat transport in both the solid and liquid phases. This formulation accounts for interfacial rejection/absorption of latent heat, interfacial anisotropies, discontinuities in material properties between the liquid and solid phases, shrinkage/expansion upon solidification and motion and deformation of the solid. Numerical results are presented for the dendritic solidification of pure succinonitrile in a shear flow. Comparison with solidification into a quiescent liquid indicates that fluid convection increases the overall rate of solidification while the growth rate of the leading dendrite tip is unchanged.

We have investigated the solute segregation and simultaneous evolution of extended defects in an Fe-Cr-Ni alloy during irradiation by computer simulation. It sheds a light on the accomplishment of performing “the combined total calculation” or “the muliscale modeling” which deals with both radiation-induced segregation and various kinds of internal sink evolution. The formation of dislocation-free zone (DLFZ) was predicted in the vicinity of a grain boundary. It indicated that DLFZ formation is controlled by solute diffusional process via point defects diffusion near the grain boundary and the activation energy obtained by the width of DLFZ corresponds to the half of the value of the radiation-enhanced solute diffusivity.