Frenkel Defects in Alkali Halides

Authors

Paul Schulze, University of Nebraska - Lincoln
John Hardy, University of Nebraska - LincolnFollow

Date of this Version

8-15-1972

Comments

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

Abstract

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.