Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model

SURFACE SCIENCE

卷:360

Article

Stokbro, K ; Jacobsen, KW ; Norskov, JK ; Deaven, DM ; Wang, CZ ; Ho, KM

关键词: atomistic dynamics;    computer simulations;    density functional calculations;    equilibrium thermodynamics and statistical mechanics;    low index single crystal surfaces;    models of surface kinetics;    molecular dynamics;    silicon;    single crystal surfaces;    solid-liquid interfaces;    surface defects;    surface melting;   

DOI  :  10.1016/0039-6028(96)00660-7

来源: Elsevier

【 摘 要 】

We present molecular dynamics simulations of the Si(100) surface in the temperature range 1100-1750 K. 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.

【 授权许可】

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