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Characterization of Interatomic Potentials by a Calculation of Defect Energy

Published online by Cambridge University Press:  10 February 2011

Y. Kogure  and
M. Doyama
Y. Kogure
Affiliation:
Teikyo University of Science & Technology, Uenohara, Yamanashi 409–01, Japan
M. Doyama
Affiliation:
Teikyo University of Science & Technology, Uenohara, Yamanashi 409–01, Japan
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Abstract

Potential functions used in molecular dynamics simulations for metals are characterized through a calculation of the third-order elastic constants, the Gruneisen parameters, and the molecular dynamics simulation of point defects. The Lennard-Jones potential and the embedded atom method potentials for noble metals (Cu, Ag, Au) are characterized by using a common program code.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 359
Copyright
Copyright © Materials Research Society 1998

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References

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