Reaction pathway analysis for dislocation nucleation from a sharp corner in silicon: Glide set versus shuffle set

Abstract

Using reaction pathway sampling, we have investigated the shear stress dependences of the activation energies of shuffle-set and glide-set dislocation nucleation from a sharp corner in silicon. The gradient of the glide-set dislocation curve is lower than that of the shuffle-set dislocation, and the athermal stress of glide-set dislocation is largely higher than that of shuffle-set dislocation. As a result, the two curves have a cross point, which means that shuffle-set dislocation is likely nucleated at high stress and low temperature and glide-set dislocation is likely nucleated at low stress and high temperature. Our result clearly explains the mechanism of recent molecular dynamics on these two types of dislocation nucleation at different temperatures and stress regimes. With increased compressive stress on the slip plane, the activation energy of the shuffle-set dislocation nucleation is greatly decreased, while that of glide-set dislocation nucleation is slightly increased. That would explain why shuffle-set dislocations were found under compressive stress fields.