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A Theoretical Study of Simple Complexes of Point Defects in Alkali Halides by the Lattice Static Method

โœ Scribed by G. R. Augst; Yu. I. Vladislavskii

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
322 KB
Volume
125
Category
Article
ISSN
0370-1972

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โœฆ Synopsis

Abstract

Expressions are obtained for the energy of alkali halide crystals with two kinds of simple complexes of point defects โ€“ divalent impurity with vacancy and bivacancy โ€“ using the lattice static method. The heat of solution of Mg^2+^, Ca^2+^, Sr^2+^, and Ba^2+^ in NaCl, KCl, and KBr is calculated. Numerical calculations show that in some cases the nearestโ€neighbour complex is less stable than the nextโ€nearestโ€neighbour complex. The formation energy of a bivacancy is calculated in the same crystals. The results are consistent with those obtained experimentally. It is shown that in the latter case the configuration of the nearestโ€neighbour complex is the most stable one.

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