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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

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