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Self Diffusion Parameters from Non-empirical Pair Potentials

Published online by Cambridge University Press:  01 January 1992

S. Dorfman ,
D. Fuks ,
J. Pelleg  and
S. Rashkeev
S. Dorfman
Affiliation:
Department of Physics,Israel Institute of Technology - Technion, 32000 Haifa,Israel
D. Fuks
Affiliation:
Materials Engineering Department, Ben-Gurion University of the Negev, Beer Sheva, Israel
J. Pelleg
Affiliation:
Materials Engineering Department, Ben-Gurion University of the Negev, Beer Sheva, Israel
S. Rashkeev
Affiliation:
Theoretical Physics Department, Chalmers Institute of Technology, Gõteborg, Sweden
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Abstract

A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fccCs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fccCs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 193
Copyright
Copyright © Materials Research Society 1993

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References

REFERENCES

[1] Varotsos, P.A. and Alexopoulos, K.D., Thermodynamics of Point Defects and their Relation with Bulk Properties (North-Holland, Amsterdam, 1986).Google Scholar
[2] Kraftmakher, Ya.A. and Strelkov, P.G..in Vacancies and Interstitials in Metals, edited by Seeger, A., Schilling, W. and Diehl, J., (North-Holland, Amsterdam, 1968) 63.Google Scholar
[3] Fumi, F.G., Phil.Mag. 46, 1007 (1955).Google Scholar
[4] Ho, P.S., Phys.Rev. B 3, 4035 (1971).Google Scholar
[5] Johnson, R.A., Papers printed at a seminar of the American Society for Metals, Oct. 14–15, 1972, Metals Park, Ohio,25.Google Scholar
[6] Harrison, W.A., Electronic Structure and the Properties of Solids. The Physics of the Chemical Bond (W.H.Freeman and Company, San Francisco, 1982).Google Scholar
[7] Moruzzi, V.L., Janak, J.F., and Williams, A.R., Calculated Electronic Properties of Metals (Pergamon, New York, 1978).Google Scholar
[8] Andersen, O.K., Phys.Rev. B12, 3060 (1975).Google Scholar
[9] Skriver, H.L., The LMTO Method, (Springer, New York, 1984).Google Scholar
[10] Andersen, O.K., Jepsen, O., Glõtzel, D., in Highlights of Condensed-Matter Theory, edited by Bassani, F., Fumi, F., Tosi, M.P., ( North-Holland, Amsterdam, 1985), 59.Google Scholar
[11] Pettifor, D.G., J.Phys.F: Metal Phys.,8, 219 (1978).Google Scholar
[12] Sigalas, M., Bacalis, N.C., Papaconstantopoulos, D.A., Mehl, M.J., Switendick, A.C., Phys.Rev. B42, 11637 (1990).Google Scholar
[13] Mazin, I.I., Maksimov, E.G., Rashkeev, S.N., Uspenskii, Yu.A., JETP Lett., 44, 690 (1986).Google Scholar
[14] Atomistic simulation of Materials: Beyond Pair Potentials, edited by Vitek, V. and Srolovitz, D.J., (Plenum Press, N.Y., 1989).Google Scholar