Calculations of intrinsic defect energies in the alkali halides
- 30 July 1981
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 14 (21) , 2909-2921
- https://doi.org/10.1088/0022-3719/14/21/009
Abstract
Energies of formation and migration for Schottky and Frenkel defects in all the alkali halide crystals are calculated from a set of potentials by Sangster and Atwood (1978) and compared with parallel studies using different potential models. Some estimates of volumes of formation and migration obtained by studying variations in the energies with isotropic strains are also presented. For CsCl-structure crystals it is found that in general self-interstitials prefer distorted tetrahedral sites to face- and edge-centred sites but split interstitialcies provide the lowest-energy configurations.Keywords
This publication has 22 references indexed in Scilit:
- Irradiation‐induced defects in alkali halide crystalsPhilosophical Magazine A, 1980
- The contribution of vacancy defects to mass transport in alkali halides-an assessment using theoretical calculations of defect energiesJournal of Physics C: Solid State Physics, 1979
- Off-center displacements of univalent impurity ions in alkali-halide crystalsPhysical Review B, 1978
- Interionic potentials for alkali halidesJournal of Physics C: Solid State Physics, 1977
- Vacancy pairs and correlation effects in kCl and NaCl single crystalsJournal of Physics and Chemistry of Solids, 1976
- IONIC CONDUCTIVITY OF POTASSIUM BROMIDELe Journal de Physique Colloques, 1973
- The electrical conductivity of crystalline sodium chloride. (Defect interactions)Journal of Physics C: Solid State Physics, 1971
- Ionic Conductivity of Potassium Bromide CrystalsCanadian Journal of Physics, 1971
- A new approach to variable metric algorithmsThe Computer Journal, 1970
- A Rapidly Convergent Descent Method for MinimizationThe Computer Journal, 1963