Comparison between classical potentials and ab initio for silicon under large shear

Abstract

The homogeneous shear of the {111} planes along the <110> direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain properties of both shuffle and glide set planes. Similar calculations have been done with three empirical potentials, Stillinger-Weber, Tersoff and EDIP, in order to find the one giving the best results under large shear strains. The generalized stacking fault energies have also been calculated with these potentials to complement this study. It turns out that the Stillinger-Weber potential better reproduces the ab initio results, for the smoothness and the amplitude of the energy variation as well as the localization of shear in the shuffle set.