Static and thermoelastic properties of alkali cyanide crystals

Abstract

In the present paper an attempt has been made to analyse the thermoelastic properties of alkali cyanide crystals by estimating the values of their cohesive energy, bulk modulus and their pressure derivatives, Debye temperature and Gruneisen parameter. The modified form of the three-body force shell model used in the present study consists of long-range Coulomb and three-body interactions, short-range overlap repulsion of HZ-type, and van der Waals interactions. The van der Waals interaction coefficients are determined using the Kirkwood-Muller theory based on quantum mechanical considerations. Results obtained are compared with the available experimental data. A good agreement is found.