Atomic-scale structure of alkali halide solid solutions |
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| Affiliation: | 1. Centre Nationale d''Etudes Spatiales, 18 avenue Edouard Belin, 31401 Toulouse, France;2. Université Clermont Auvergne, CNRS, ICCF, F-63000 Clermont-Ferrand, France;3. Université Grenoble Alpes, Université Savoie Mont Blanc, CNRS, Grenoble INP, LEPMI, 38000 Grenoble, France;4. Institut Charles Gerhardt, Université Montpellier, CNRS, ENSCM, Montpellier, France |
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| 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. |
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