Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

Abstract

We studied the migration behavior of mixed tilt and twist grain boundaries in the vicinity of a symmetric tilt ⟨111⟩ Σ7 grain boundary in aluminum. We show that these grain boundaries fall into two main categories of stepped and kinked grain boundaries around the atomically flat symmetric tilt boundary. Using these structures together with size converged molecular dynamics simulations and investigating snapshots of the boundaries during migration, we obtain an intuitive and quantitative description of the kinetic and atomistic mechanisms of the migration of general mixed grain boundaries. This description is closely related to well-known concepts in surface growth such as step and kink-flow mechanisms and allows us to derive analytical kinetic models that explain the dependence of the migration barrier on the driving force. Using this insight we are able to extract energy barrier data for the experimentally relevant case of vanishing driving forces that are not accessible from direct molecular dynamics simulations and to classify arbitrary boundaries based on their mesoscopic structures.