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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.

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References

1. Stillinger, F.H. and Weber, T.A., Phys. Rev. B 31, 5262 (1985).CrossRefGoogle Scholar
2. Biswas, R. and Hamann, D., Phys. Rev. B 36, 6434 (1987).Google Scholar
3. Tersoff, J., Phys. Rev. B 37, 6991 (1988).Google Scholar
4. Dodson, B.W., Phys. Rev. B 35, 2795 (1987).Google Scholar
5. Baskes, M.I., Phys. Rev. Lett. 59, (1987).CrossRefGoogle Scholar
6. Tersoff, J.,:n Atomistic Modelling of Materials: Beyond Pair Potentials, 1988 World Materials Congress, ASH, to be published.Google Scholar
7. Heggie, M., in Atomistic Modelling of Materials: Beyond Pair Potentials, 1988 World Materials Congress, ASM, to be published.Google Scholar
8. Khor, K.E. and Sarma, S. Das, Phys. Rev. B 38, 3318 (1988).Google Scholar
9. Daw, M.S. and Baskes, M.I., Phys. Rev. B 29, 6443 (1984).CrossRefGoogle Scholar
10. Foiles, S.M., Baskes, M.I., and Daw, M.S., Phys. Rev. B 33, 7983 (1986).Google Scholar
11. Johnson, R.A., Phys. Rev. B 37, 3924 (1988).Google Scholar
12. Johnson, R.A. and Oh, D.J., to be published.Google Scholar
13. Reynolds, W.N., Physical Properties of Graphite (Elsevier, Essex, England, 1968).Google Scholar
14. Cbelikowski, J.R. and Chou, M.Y., Phys. Rev. B 37, 6504 (1988).CrossRefGoogle Scholar
15. Foiles, S.M., Phys. Rev. B 32, 7685 (1985).Google Scholar
16. Rose, J.H., Smith, J.R., Guinea, F., and Ferrante, J., Phys. Rev. B 29, 2963 (1984).Google Scholar
17. Huber, K.P. and Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Reinhold, New York, 1979).Google Scholar
18. Torrens, I.M., Interatomic Potentials (Academic Press, New York, 1972).Google Scholar
19. Yin, M.T. and Cohen, M.L., Phys. Rev. B 29, 6996 (1984).CrossRefGoogle Scholar