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Classical Potentials for Covalent Solids and Clusters: Application to Silicon and Silicon Dioxide

Published online by Cambridge University Press:  16 February 2011

James R. Chelikowsky  and
Keith M. Glassford
James R. Chelikowsky
Affiliation:
Department of Chemical Engineering and Materials ScienceMinnesota Supercomputer InstituteUniversity of Minnesota, Minneapolis, MN 55455
Keith M. Glassford
Affiliation:
Department of Chemical Engineering and Materials ScienceMinnesota Supercomputer InstituteUniversity of Minnesota, Minneapolis, MN 55455
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Abstract

Pairwise interactions lead to close-packed structures which can be easily described by classical potentials. However, covalent solids such as silicon or silica form open structures which cannot be described by such interactions. We have developed new interatomic force fields which describe the phase stability of silicon and small silicon clusters. We consider three body forces which are adjusted to describe “covalent” →, “metallic” phase transitions instead of small amplitude atomic vibrations. These forces result in a highly accurate phase diagram for crystalline polytypes. Our force filed can be easily modified to describe energies and structures of Sin vapor phase clusters. A key aspect of the cluster problem is the transfer of bond strength from dangling bonds to back bonds. We show as a function of this back bond strength that a covalent →. metallic “first order” structural phase transition occurs in the cluster structures. We also examine the role of three body forces in silica in light of recent pressure measurements. We find that the recently developed pairwise forces are not sufficient to predict accurately the pressure dependence of the structural parameters.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 65
Copyright
Copyright © Materials Research Society 1990

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References

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