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

K. Stokbro K. W. Jacobsen·J. K. Nørskov·D. M. Deaven·C. Z. Wang·K. M. Ho
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Abstract

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.

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K. Stokbro K. W. Jacobsen, J. K. Nørskov, D. M. Deaven, C. Z. Wang, K. M. Ho. 1996-04-02. Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the Effective-Medium Tight-Binding model. https://arxiv.org/abs/cond-mat/9604012

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