A simple model is proposed to explain the crystallographic properties of solid solutions of the alkali halides. The random system is simulated with a periodic superlattice whose energy is evaluated with the Born-Mayer model generalized to include ionic polarization. The resulting average lattice parameter and anioncation distances agree with recent EXAFS data on K1−xRbxBr, RbBr1−xIx, and KCl1−xBrx. The results show that ionic polarization plays a significant role in the determination of both interatomic distances and heats of formation.
Atomic-scale structure of alkali halide solid solutions
PERESSI, MARIA;BALDERESCHI, ALFONSO
1987-01-01
Abstract
A simple model is proposed to explain the crystallographic properties of solid solutions of the alkali halides. The random system is simulated with a periodic superlattice whose energy is evaluated with the Born-Mayer model generalized to include ionic polarization. The resulting average lattice parameter and anioncation distances agree with recent EXAFS data on K1−xRbxBr, RbBr1−xIx, and KCl1−xBrx. The results show that ionic polarization plays a significant role in the determination of both interatomic distances and heats of formation.File in questo prodotto:
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