Molecular-dynamics studies on defect-formation processes during crystal growth of silicon from melt

We have performed molecular-dynamics calculations to examine defect-formati on processes in silicon grown from the melt based on the ordinary Langevin equation employing the Tersoff interatomic potential. Our simulations indic ated that hexagonal structures are formed near the solid-liquid interfaces and these regions give rise to microfacets composed of primarily {111} plan es. Most of these hexagonal configurations were annihilated during further crystal growth, but a part of them were left, which resulted in defect form ation with five- and seven-member rings. [S0163-1829(98)09943-3].