Atomic diffusion properties at the solid/liquid interface of Si were investigated on the basis of molecular-dynamics simulations using the Tersoff potential. It was found that there existed a transition layer with a thickness of about 1nm at the solid/liquid interface where the atomic diffusion constant decreases from that of bulk liquid Si. The result was consistent with high-resolution transmission electron microscopy measurements. It was also suggested that the defect formation process during crystal growth from melted Si was controlled by non-equilibrium atomic diffusion in the transition layer.

Atomic Diffusion at Solid/Liquid Interface of Silicon - Transition Layer and Defect Formation. T.Motooka, K.Nishihira, R.Oshima, H.Nishizawa, F.Hori: Physical Review B, 2002, 65[8], 081304 (4pp)