A Three-Dimensional Continuum Simulation Method for Grain Boundary Motion Incorporating Dislocation Structure

TL;DR

This paper introduces a 3D continuum simulation method for grain boundary motion that incorporates dislocation dynamics, effectively capturing complex behaviors like coupling and sliding, and aligns well with atomistic simulations.

Contribution

It presents a novel continuum model that integrates dislocation reactions and long-range interactions for simulating 3D grain boundary dynamics.

Findings

Accurately predicts evolution of low angle grain boundaries.

Effectively models grain rotation due to coupling and sliding.

Aligns closely with atomistic simulation results.

Abstract

We develop a continuum model for the dynamics of grain boundaries in three dimensions that incorporates the motion and reaction of the constituent dislocations. The continuum model is based on a simple representation of densities of curved dislocations on the grain boundary. Illposedness due to nonconvexity of the total energy is fixed by a numerical treatment based on a projection method that maintains the connectivity of the constituent dislocations. An efficient simulation method is developed, in which the critical but computationally expensive long-range interaction of dislocations is replaced by another projection formulation that maintains the constraint of equilibrium of the dislocation structure described by the Frank's formula. This continuum model is able to describe the grain boundary motion and grain rotation due to both coupling and sliding effects, to which the classical motion by mean curvature model does not apply. Comparisons with atomistic simulation results show that our continuum model is able to give excellent predictions of evolutions of low angle grain boundaries and their dislocation structures.