Some Elastic Properties and Phase Transitions in Some Alkali Halides Using Interatomic Potential Model

Abstract

We have predicted the phase transition pressure in some alkali halides using an interatomic potential approach based on rigid ion model. This potential form represents the composite form of the inverse power dependence and exponential dependence of the repulsive energy on interionic distance. Some thermoelastic properties such as second order elastic constants have been calculated using the same potential. The phase transition pressures (28.69 and 2.4 GPa) obtained by us for two alkali halides (NaCl and KCl) are in closer agreement with their corresponding experimental data (29.0 and 2.0 GPa). This approach is promising with respect to prediction of the phase transition pressure of other alkali halides as well.