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

We have performed molecular-dynamics calculations to examine defect-formation processes in silicon grown from the melt based on the ordinary Langevin equation employing the Tersoff interatomic potential. Our simulations indicated that hexagonal structures are formed near the solid-liquid interfaces and these regions give rise to microfacets composed of primarily (111)\ planes. Most of these hexagonal configurations were annihilated during further crystal growth, but a part of them were left, which resulted in defect formation with five- and seven-member rings.