A hybrid embedding scheme was used to investigate the dissociated screw dislocation in silicon, consisting of two 30° partials separated by a stacking fault ribbon, under the influence of a constant external strain. The adaptive hybrid technique permitted the calculation of the forces on atoms, in the vicinity of the core region, using the tight binding Kwon potential, while the remainder of the bulk matrix was treated using a classical approximation. Upon applying a 5% strain to the dissociated screw dislocation, for a simulation time of 100ps at 600K, movement of the partials via two different mechanisms was observed: double kink formation and square ring diffusion at the core.

Molecular Dynamics Studies of the Dissociated Screw Dislocation in Silicon. R.Choudhury, C.Gattinoni, G.Makov, A.De Vita: Journal of Physics - Condensed Matter, 2010, 22[7], 074210