Unified Framework for Dislocation-Based Defect Energetics

Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline environment. This work develops a rigorous framework within which the accuracy of different types of boundary conditions can be precisely assessed. We formulate the equilibration of crystal defects as variational problems in a discrete energy space ...

In this paper, we present a continuum model to compute the energy of low angle grain boundaries for any given degrees of freedom (arbitrary rotation axis, rotation angle and boundary plane orientation) based on a continuum dislocation structure. In our continuum model, we minimize the grain boundary energy associated with the dislocation structure subject to the constraint of Frank's formula for dislocations with all possible Burgers vectors. This constrained minimization pro...

In this work, using the framework of (three-dimensional) Eshelbian dislocation mechanics, we derive the $J$-, $M$-, and $L$-integrals of a single (edge and screw) dislocation in isotropic elasticity as a limit of the $J$-, $M$-, and $L$-integrals between two straight dislocations as they have recently been derived by Agiasofitou and Lazar [Int. J. Eng. Sci. 114 (2017) 16-40]. Special attention is focused on the $M$-integral. The $M$-integral of a single dislocation in anisotr...

Disclinations, first observed in mesomorphic phases, are relevant to a number of ill-ordered condensed matter media, with continuous symmetries or frustrated order. They also appear in polycrystals at the edges of grain boundaries. They are of limited interest in solid single crystals, where, owing to their large elastic stresses, they mostly appear in close pairs of opposite signs. The relaxation mechanisms associated with a disclination in its creation, motion, change of sh...

We previously observed that an intrinsic staking fault shrunk through a glide of a Shockley partial dislocation terminating its lower end in a hard-sphere crystal under gravity coherently grown in <001> by Monte Carlo simulations [Mori et al., Molec. Phys. 105, 1377 (2007)]; it was an answer to a one-decade long standing question why the stacking disorder in colloidal crystals reduced under gravity [Zhu et al., Nature 387, 883 (1997)]. Here, we present an elastic energy calcu...

In the limit of vanishing lattice spacing we provide a rigorous variational coarse-graining result for a next-to-nearest neighbor lattice model of a simple crystal. We show that the $\Gamma$-limit of suitable scaled versions of the model leads to an energy describing a continuum mechanical model depending on partial dislocations and stacking faults. Our result highlights the necessary multiscale character of the energies setting the groundwork for more comprehensive models th...

The elastic energy functional of a system of discrete dislocation lines is well known from dislocation theory. In this paper we demonstrate how the discrete functional can be used to systematically derive approximations which express the elastic energy in terms of dislocation density-like variables which average over the discrete dislocation configurations and represent the dislocation system on scales above the spacing of the individual dislocation lines. We study the simple...

The aim of the present work is the unification of incompatible elasticity theory of dislocations and Eshelbian mechanics leading naturally to Eshelbian dislocation mechanics. In such a unified framework, we explore the utility of the $J$-, $M$-, and $L$-integrals. We give the physical interpretation of the $M$-, and $L$-integrals for dislocations, connecting them with established quantities in dislocation theory such as the interaction energy and the $J$-integral of dislocati...

In the 50's Read and Shockley proposed a formula for the energy of small angle grain boundaries in polycrystals based on linearised elasticity and an ansazt on the distribution of incompatibilities of the lattice at the interface. In this paper we derive a sharp interface limiting functional starting from a nonlinear semidiscrete model for dislocations proposed by Lauteri--Luckhaus. Building upon their analysis we obtain, via $\Gamma$-convergence, an interfacial energy depend...

We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element method calculations. This approach allows for the description of microscopic features, such as dislocations, while simultaneously being able to describe length scales that are orders of magnitude larger than the lattice spacing. Moreover, i...