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A Semi-Empirical Potential for Graphite

Published online by Cambridge University Press:  28 February 2011

D. J. Oh  and
R. A. Johnson
D. J. Oh
Affiliation:
Materials Science Department, University of Virginia, Charlottesville, VA 22901
R. A. Johnson
Affiliation:
Materials Science Department, University of Virginia, Charlottesville, VA 22901
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Abstract

An Embedded Atom Method Model for graphite has been derived based on a short-range Morse two-body potential and an electron density function with both radial and angular terms. This part of the model involves interaction only within a hexagonal plane, and the interaction between planes is approximated by a Buckingham potential. The model is stable with respect to fcc, bcc, and diamond structures. The effective two-body potential is very small, indicating that defect properties are dominated by the noncentral many-body interactions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 51
Copyright
Copyright © Materials Research Society 1989

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