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

Published online by Cambridge University Press:  10 February 2011

Martin Z. Bazant ,
Efthimios Kaxiras  and
J. F. Justo
Martin Z. Bazant
Affiliation:
Department of Physics, Harvard University, Cambridge, MA 02138, [email protected]
Efthimios Kaxiras
Affiliation:
Department of Physics, Harvard University, Cambridge, MA 02138, [email protected]
J. F. Justo
Affiliation:
Instituto de Fisica da Universidade de São Paulo, CP 66318, CEP 05315–970 São Paulo - SP, Brazil
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 339
Copyright
Copyright © Materials Research Society 1998

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References

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