The non-dissociated screw dislocation in a model covalent material like silicon was known to exist in three possible stable core configurations. Calculations were performed which combined the nudged elastic band technique and a semi-empirical description in order to determine mechanisms and activation parameters for . transforming one core into another. The results showed that a glide core was necessarily reconstructed, since the energy barrier for reconstruction was easily overcome by thermal activation. Conversely, a transformation between a shuffle and a glide core appeared unlikely at low temperature, which raises questions about the existence of the double-period glide configuration.

Determination of Activation Parameters for the Core Transformation of the Screw Dislocation in Silicon. J.Guénolé, J.Godet, L.Pizzagalli: Modelling and Simulation in Materials Science and Engineering, 2010, 18[6], 065001