Unified Framework for Dislocation-Based Defect Energetics

Dislocations play a key role in the understanding of many phenomena in solid state physics, materials science, crystallography and engineering. Dislocations are line defects producing distortions and self-stresses in an otherwise perfect crystal lattice. In particular, dislocations are the primary carrier of crystal plasticity and in dislocation based fracture mechanics.

A detailed analytical and numerical analysis for the dislocation cloud surrounding a disclination is presented. The analytical results show that the combined system behaves as a single disclination with an effective fractional charge which can be computed from the properties of the grain boundaries forming the dislocation cloud. Expressions are also given when the crystal is subjected to an external two-dimensional pressure. The analytical results are generalized to a scaling...

Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed mixed atomistic and continuum method is extended to examine the interaction between GBs, dislocations and cracks. These calculations elucidate plausible microscopic mechanisms for these defect interactions and allow for the quantitative evalu...

The continuum mechanics of line defects representing singularities due to terminating discontinuities of the elastic displacement and its gradient field is developed. The development is intended for application to coupled phase transformation, grain boundary, and plasticity-related phenomena at the level of individual line defects and domain walls. The continuously distributed defect approach is developed as a generalization of the discrete, isolated defect case. Constitutive...

The utility of the notion of generalized disclinations in materials science is discussed within the physical context of modeling interfacial and bulk line defects like defected grain and phase boundaries, dislocations and disclinations. The Burgers vector of a disclination dipole in linear elasticity is derived, clearly demonstrating the equivalence of its stress field to that of an edge dislocation. We also prove that the inverse deformation/displacement jump of a defect lin...

Large twist-angle grain boundaries in layered structures are often described by Scherk's first surface whereas small twist-angle grain boundaries are usually described in terms of an array of screw dislocations. We show that there is no essential distinction between these two descriptions and that, in particular, their comparative energetics depends crucially on the core structure of their screw-dislocation topological defects.

We show that a microscopic definition of crystal defect, based on the effective mean single-particle potential energy, makes it possible to detect and visualize various types of local and extended crystal defects and develop an effective algorithm for tracking their time evolution.

The dynamics of dislocation assemblies in deforming crystals indicate the emergence of collective phenomena, intermittent fluctuations and strain avalanches. In polycrystalline materials, the understanding of plastic deformation mechanisms depends on grasping the role of grain boundaries on dislocation motion. Here the interaction of dislocations and elastic, low angle grain boundaries is studied in the framework of a discrete dislocation representation. We allow grain bounda...

We introduce a field theoretic formalism enabling the direct study of dislocation and interstitial dynamics. Explicit expressions for the energies of such defects are given. We provide links to earlier numerical, discrete elastic, time dependent Ginzburg Landau, and other approaches sought by numerous authors for the problem of defect dynamics. The formalism introduced in this article may be extended to address many other systems. Apart from their heavily studied role in disl...

We present a continuum model to determine the dislocation structure and energy of low angle grain boundaries in three dimensions. The equilibrium dislocation structure is obtained by minimizing the grain boundary energy that is associated with the constituent dislocations subject to the constraint of Frank's formula. The orientation-dependent continuous distributions of dislocation lines on grain boundaries are described conveniently using the dislocation density potential fu...