Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the Effective-Medium Tight-Binding model

We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the bulk melting point, which we determine to be 1650 K, but for a surface with dimer vacancies we find a pre-melting of the first two layers 100 K below the melting point. We show that these findings can rationalize recent experimental studies of the high temperature Si(100) surface.

K. Stokbro K. W. Jacobsen, J. K. N\orskov, D. M. Deaven, C. Z. Wang, K. M. Ho · 1996