Grain boundary sliding: an ab initio simulation

Abstract We present the results of an ab initio simulation of the sliding process at a ∑ = 5 (001) twist grain boundary in germanium. The sliding takes place through a stick-slip mechanism, mediated by rebonding processes. These in turn affect local groups of a few atoms at the boundary interface and are associated with the clearing of gap states. Finally the effects of temperature on the sliding behaviour have been investigated.