Molecular dynamics simulation of grain boundary formation and migration in silicon

Abstract

Molecular dynamics simulation using Tersoff potential was carried out to investigate the formation and the migration of (010) Σ5 twist boundary in silicon. Effects of carbon atoms on the grain boundary formation and the grain boundary migration were also investigated. Amorphous thin layers remained at the twist boundary even after crystallization, and changes in the thickness of this layers caused grain boundary migration. When carbon atoms were segregated at the twist boundary, these atoms prevented shrinkage of an amorphous thin layer, and the grain boundary migration was retarded. Precipitated carbon atoms within the grain produces a strain field and this strain field possibly became driving force for the grain boundary migration. © 2006 The Japan Institute of Metals.