Effect of surface on internal structure and apparent lattice parameter of nanocrystalline SiC grains modelled by molecular dynamics simulations

Abstract

SiC nanograins terminated by different types of low index surfaces (100), (110) and (111) with a single or double Si/C atomic planes were simulated by molecular dynamics and their internal atomic structure was examined. Distribution of local strains in the grains volume was traced by following changes of interatomic distances defining nearest-neighbor coordination in SiC lattice. Influence of the grain size, the grain shape and the atomic composition of the grain surface on the apparent lattice parameter and on the internal structure of the grains was discussed.