A variational approach to dynamics of simple ionic crystals at high temperatures |
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| Authors: | Tsuneyoshi Nakayama Tohru Ogawa |
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| Affiliation: | (1) Max-Planck-Institut für Festkörperforschung, Büsnauer Strasse 171, D-7000 Stuttgart 80, Germany;(2) Present address: Department of Physics, Kyoto University, 606 Kyoto, Japan |
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| Abstract: | The variational theory of anharmonic lattice dynamics is applied to the sodium chloride structure. The Coulomb and the inverse-power repulsive pair potential between ions are used. The mean-square displacements (MSDs) at zero pressure for individual ions, i.e., cation and anion, are calculated as a function of temperature without use of any fit parameters. It is shown that the ratio of the MSDs for anion and cation depends strongly on the ionic-radius ratio. The average MSDs are in reasonably good agreement with the experimental data obtained by a Bragg diffraction technique. A discussion is given of the relation between the divergent behavior of the MSDs which we find at some critical temperature and the observed melting point.A Humboldt fellow on leave of absence from Department of Engineering Science, Hokkaido University, Sapporo 060, Japan |
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