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The Environment-Dependent Interatomic Potential Applied To Silicon Disordered Structures And Phase Transitions

  • Martin Z. Bazant (a1), Efthimios Kaxiras (a1) and J. F. Justo (a2)

Abstract

The recently developed Environment-Dependent Interatomic Potential (EDIP) holds the promise of a new degree of transferability in describing bulk phases and defects of elemental covalent solids with a simple theoretically motivated functional form. Here we explore to what extent the environment-dependence of the model can extrapolate successes of the fitted version for Si for bulk defects to disordered phases, which involve local configurations very different from those used in fitting. We find that EDIP-Si provides an improved description of the metallic bonding bond angles of the liquid and is the first empirical potential to predict a quench directly from the liquid to the amorphous phase. The resulting amorphous structure is in closer agreement with ab initio and experimental results than with any artificial prepration method. We also show that melting of the bulk crystal and premelting of the (100)2×1 surface are reasonably well described by EDIP-Si in spite of its not being fit to any such properties.

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