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Use of harrison's potential in mixed alkali halide crystals
Author(s) -
Jain G. D.,
Shanker J.
Publication year - 1983
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.2221190107
Subject(s) - halide , alkali metal , ionic crystal , pair potential , ionic bonding , chemistry , range (aeronautics) , bulk modulus , thermodynamics , materials science , chemical physics , ion , inorganic chemistry , physics , composite material , organic chemistry
Harrison's overlap repulsive potential is used for evaluating the cohesive energies and bulk modulus of alkali halide mixed crystals. This potential replaces the old and widely used Born‐Mayer repulsive potential in ionic crystals. The Harrison repulsive potential is represented by a quantum mechanical analytical potential form derived from the tight binding theory. The calculations are performed for the mixed crystals of NaCl—NaBr, KCl—KBr, and KBr—KI for the entire range of composition. The results are found in good agreement with experimental data and are better than those predicted from the Born‐Mayer potential.