Research Papers in Physics and Astronomy


Date of this Version



Published in Physical Review Volume 6, Number 4, 15 August 1972. Copyright 1972. Used by permission.


The method of lattice statics and the deformation dipole model have been applied to Frenkel defects in ionic crystals. For isolated interstitials, all short-ranged repulsive and Coulomb-defect host-lattice ion forces were evaluated at the relaxed configuration. The zero-order Coulomb force was allowed to act on the remainder of the host-lattice ions past first neighbors. We have calculated Frenkel-pair formation energies, ionic displacements, and ionic polarizations in the twelve Na, K, Rb halides. Our results show over all that, in ionic crystals of the rocksalt structure, Schottky defect pairs are more likely to be present than Frenkel defect pairs.

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