Atomistic calculation of the interaction between an edge dislocation and a free surface

Abstract

By using molecular statics, we compute the variation in the excess energy associated with the gradual approach of an edge dislocation towards the free surface of a crystal. The calculations rely on a phenomenological potential adapted to aluminium and an appropriate constraint procedure that allows investigations of both the extended and the perfect configurations of the dislocation core. Thereby, an estimation of the energy required for the introduction of a dislocation in a thin film is obtained.