Atomic modes of dislocation mobility in silicon

Abstract Mechanisms of partial dislocation mobility in the {111} glide system of silicon have been studied in full atomistic detail by applying novel effective relaxation and sampling algorithms in conjunction with the Stillinger-Weber empirical interatomic potential and simulation models of up to 90000 atoms. Low-energy pathways are determined for the generation, annihilation and motion of in-core defects of the 30°-partial dislocation, specifically, the individual left and right components of a double-kink, an antiphase defect (APD), and various kink-APD complexes. It is shown that the underlying mechanisms in these defect reactions fall into three distinct categories, characterized by the processes of bond-breaking, bond switching, and bond exchange, respectively. The quantitative results reveal a strong left-right asymmetry in the kinetics of kink propagation and a strong APD-kink binding; these have not been recognized previously and therefore hold implications for further experiments. The present wo...

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