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Molecular Dynamics Studies of Defects in Si

Published online by Cambridge University Press:  26 February 2011

M.S. Duesbery ,
D.J. Michel ,
Efthimios Kaxiras  and
B. Joos
M.S. Duesbery
Affiliation:
GeoCenters Inc., Fort Washington, MD 20744.
D.J. Michel
Affiliation:
Naval Research Laboratory, Washington D.C., 20375–5000.
Efthimios Kaxiras
Affiliation:
Naval Research Laboratory, Washington D.C., 20375–5000.
B. Joos
Affiliation:
Ottawa-Carleton Institute for Physics, Ottawa University Campus, Ottawa Ontario, Canada KIN 6N5.
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Abstract

The efficacy of three modern empirical potentials in the molecular dynamic simulation of the configurations, energies and mobility of dislocation cores and their excitations is assessed in the light of recent literature. The results are found to be inconsistent both between different potentials and with experimental evidence. It is argued that the discrepancies are rooted in the limited databases which have been used in the construction of empirical potentials. The reason for the discrepancies is demonstrated by comparing empirical and density functional calculations of the generalized stacking fault energy.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 209: Symposium K – Defects in Materials , 1990 , 125
Copyright
Copyright © Materials Research Society 1991

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References

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