Advanced Study Group Ab Initio Based Modelling (ABM)
Mechanisms and kinetics of the migration of grain boundaries containing extended defects
C. P. Race, R. Hadian, J. von Pezold, B. Grabowski, J. Neugebauer.
Physical Review B, 92, 174115, (2015)
A full understanding of the basic processes of grain boundary migration is a fundamental prerequisite for predictive models of microstructural evolution in polycrystalline materials in processing and in service. In a detailed study of the kinetics of a  Σ7 symmetric tilt boundary, we have previously shown that defect-free, flat grain boundaries, below their roughening temperature, can be strictly immobile in the experimental limit. Here we present the results of molecular dynamics simulations of grain boundaries containing a variety of “defects.” These simulations show that the presence of some of these defects restores the mobility of flat boundaries, even well below the roughening transition temperature. These defects fundamentally alter the mesoscale mechanism of grain boundary migration from one involving homogeneous nucleation to a heterogenous process. At the atomistic level, the crystal lattice reorients via coordinated shuffling of groups of atoms. In the case of flat boundaries, these shuffles must accumulate to form critically stable nuclei, but in the case of boundaries containing defects the shuffling of a small number of atoms at the defects can be sufficient, fundamentally altering the mechanism and kinetics of migration.