Premium
Static and Thermophysical Properties of Mixed Crystal Systems
Author(s) -
Gupta B. R. K.
Publication year - 1985
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.2221280112
Subject(s) - van der waals force , range (aeronautics) , coulomb , thermodynamics , bulk modulus , chemistry , pair potential , charge (physics) , condensed matter physics , materials science , physics , quantum mechanics , molecule , organic chemistry , composite material , electron
An analysis of the interionic potential is performed to study the static and thermal properties of KClKBr and KBrKI mixed crystals for the entire range of composition. The interionic potential consists of the long‐range Coulomb and three body interaction, the short‐range van der Waals attraction, and the overlap repulsion, effective up to the second neighbour ions. Instead of using the BM‐type short‐range potential the Hafemeister and Zarht (HZ)‐type repulsive potential is considered between the nearest as well as between the next nearest neighbours. The three body charge transfer parameter f ( r ) and repulsive hardness parameters are evaluated using respectively the Cochran formula and overlap integrals. The van der Waals interaction coefficients are determined using the Slater‐Kirkwood variational approach. The calculated values of cohesive energy, bulk modulus, and the pressure derivatives of bulk modulus for the mixed crystals under study agree fairly well with available experimental data. The results achieved by previous investigators are also shown for the sake of comparison with the present and experimental investigations.