DIFFUSION OF LITHIUM IN SILICON AFFECTED BY 60° MISFIT-DISLOCATION

Abstract

In this paper, the diffusion dynamics of Li atom in bulk Si with misfit (60°) dislocation has been investigated with the multi-scale simulation method. The results demonstrate that the dislocation core may confine the Li atom diffusion along the dislocation line, with its much larger binding energy and relatively smaller diffusion barrier compared to that in bulk Si . The reconstructions occurred in the dislocation core may open a low barrier route for the Li atoms entering into the core.