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Calculations of Solution Energies of Alkaline‐Earth Metal Ions in Alkali Halide Crystals
Author(s) -
Urusov V. S.,
Dudnikova V. B.,
Garanin A. V.
Publication year - 1980
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221020231
Subject(s) - ionic radius , alkali metal , halide , lattice energy , alkaline earth metal , barium , ionic bonding , halogen , ion , barium fluoride , inorganic chemistry , fluoride , impurity , strontium , chemistry , metal , lattice (music) , ionic potential , crystal structure , crystallography , physics , alkyl , organic chemistry , nuclear physics , acoustics
The Born‐Mayer ionic theory of lattice energy is used to solve the problem of solution of B 2+ ions in AX crystals with NaCl structure (A alkali metal, B alkaline‐earth metal, X halogen). About fifty combinations of initial parameters are obtained, by varying the ionic radii, polarizabilities, repulsion parameters, and pure AX and BX 2 lattice energies. For example, there are four variants of the repulsion parameters: average ones and those determined from the elastic, di‐electric, and atomic spectral properties. The model is sufficiently accurate to yield reasonable values of solution energies for the most ionic impurity lattices (all fluorides, barium and strontium chlorides). Both, the “polarization catastrophe” (for large impurity ions on small cation sites) and lack of an ionic model for the Mg 2+ impurities (except for fluoride) and all iodides are considered to be the main factors which reduce the calculation validity.