Simulated migration behavior of metastable Σ3 (11 8 5) incoherent twin grain boundaries

Abstract

Molecular dynamics simulations are used to examine the migration behavior of one incoherent twin, a Σ3 (11 8 5) / (8 11 5) grain boundary. The boundary is known to exhibit non-Arrhenius boundary migration that slows as temperature increases. This behavior is examined in 165 metastable structures of the same boundary and in a large simulation cell where smaller length scales can have less of an effect. The metastable boundaries show diverse migration behaviors from non-Arrhenius to Arrhenius, though the majority of them exhibit non-Arrhenius behavior. The large simulation cell sizes show no dependence on system size, eliminating concerns about the effect of facet nucleation on the migration in periodic simulation cells. However, facet structures play an important role in the migration of the metastable boundaries. Boundaries with larger facets typically migrate faster than those with smaller facets and with defects in the boundary structure.