Premium
Crystal‐Independent Repulsive Hardness Parameters for Alkali Halides
Author(s) -
Shanker J.,
Agrawal D. P.
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.2220980215
Subject(s) - halide , alkali metal , van der waals force , ion , bulk modulus , chemistry , crystal (programming language) , distortion (music) , van der waals radius , crystal structure , chemical physics , thermodynamics , crystallography , computational chemistry , inorganic chemistry , materials science , molecule , physics , organic chemistry , amplifier , optoelectronics , cmos , computer science , programming language
In the present paper an analysis is performed of interionic forces in alkali halides by adopting Smith's distortion model for repulsive interactions. This model represents the repulsive potential in terms of parameters which depend only on the ions. By treating the repulsive hardness parameters ϱ to be crystal independent the cohesive energies, bulk modulus and its pressure dependence are calculated for 16 alkali halides with NaCl structure. A distinguished feature of treating the parameters as ion dependent and crystal independent is that the values of ϱ do not remain the same for cation–cation, cation–anion, and anion–anion interactions. This is a modification over the traditional Born model where a common value of ϱ is taken for all the ion pairs. To make a simultaneous fit of the cohesive energy, bulk modulus, and its pressure dependence, it is essential to consider the van der Waals interactions as well as the three‐body interactions.