Reconciling grain growth and shear-coupled grain boundary migration

Abstract

Conventional models for grain growth are based on the assumption that grain boundary (GB) velocity is proportional to GB mean curvature. We demonstrate via a series of molecular dynamics (MD) simulations that such a model is inadequate and that many physical phenomena occur during grain boundary migration for which this simple model is silent. We present a series of MD simulations designed to unravel GB migration phenomena and set it in a GB migration context that accounts for competing migration mechanisms, elasticity, temperature, and grain boundary crystallography. The resultant formulation is quantitative and validated through a series of atomistic simulations. The implications of this model for microstructural evolution is described. We show that consideration of GB migration mechanisms invites considerable complexity even under ideal conditions. However, that complexity also grants these systems enormous flexibility, and that flexibility is key to the decades-long success of conventional grain growth theories.