Molecular dynamics methods were used to examine defect-formation processes in material which was grown from the melt. These were based upon the Langevin equation, and the Tersoff interatomic potential. The simulations indicated that hexagonal structures were formed near to the solid/liquid interfaces, and that these regions gave rise to micro-facets which were composed mainly of {111} planes. Most of these hexagonal configurations were annihilated during further crystal growth. However, some of them were left and led to defects with 5- and 7-member rings.

Molecular dynamics studies of defect-formation processes during crystal growth of silicon from melt M.Ishimaru, S.Munetoh, T.Motooka, K.Moriguchi, A.Shintani: Physical Review B, 1998, 58[19], 12583-6