Molecular dynamics simulation using Tersoff potential was carried out to investigate the formation and the migration of (010) Σ 5 twist boundary in silicon. Effects of C 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 these layers caused grain boundary migration. When C atoms were segregated at the twist boundary, these atoms prevented shrinkage of an amorphous thin layer, and the grain boundary migration was retarded. Precipitated C atoms within the grain produces a strain field and this strain field possibly became driving force for the grain boundary migration.

Molecular Dynamics Simulation of Grain Boundary Formation and Migration in Silicon. K.Sugio, H.Fukushima, O.Yanagisawa: Materials Transactions, 2006, 47[11], 2711-7