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Parameters of self diffusion from non-empirical pair potential

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Zeitschrift für Physik B Condensed Matter

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 fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs 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.

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Author notes

  1. S. Dorfman

    Present address: Department of Physics, Technion-Israel Institute of Technology, 32000, Haifa, Israel

Authors and Affiliations

  1. Hochfeld-Magnetlabor, Max-Planck-Institut für Festkörperforschung, BP 166X, F-38042, Grenoble Cedex, France

    S. Dorfman

  2. Materials Engineering Department, Ben-Gurion University of the Negev, Beer Sheva, Israel

    D. Fuks

Authors
  1. S. Dorfman
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  2. D. Fuks
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Dorfman, S., Fuks, D. Parameters of self diffusion from non-empirical pair potential. Z. Physik B - Condensed Matter 91, 225–228 (1993). https://doi.org/10.1007/BF01315239

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  • DOI: https://doi.org/10.1007/BF01315239

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