Abstract
We have combined defect and lattice energy calculations in a study of the aggregation of impurity-vacancy dipoles and of Suzuki phase precipitation in alkalihalide crystals. The relative stabilities of nearest neighbour compared to next-nearest neighbour configurations of isolated dipoles is accentuated as the cluster size increases. Thus, aggregation is sensitive to the type of dipole which predominates. Nearest neighbour dipoles will complex to the {111} trimer while next-nearest neighbour species, which predominate in systems containing smaller dopant ions, will tend to form a Suzuki phase, Our conclusions corroborate the kinetic data of dipole decay and are also consistent with structural evidence for the presence of the Suzuki super-lattice in the systems studied.
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© 1982 Springer-Verlag
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Corish, J., Quigley, J.M. (1982). Aggregation and precipitation in alkali halides. In: Catlow, C.R.A., Mackrodt, W.C. (eds) Computer Simulation of Solids. Lecture Notes in Physics, vol 166. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0017944
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DOI: https://doi.org/10.1007/BFb0017944
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