Interionic potentials for alkali halides. I. Crystal independent shell parameters and fitted Born-Mayer potentials

Abstract

A consistent set of shell parameters for alkali halide crystals of both rocksalt and CsCl structures is reported. The fitting procedure, values of the parameters and their sensitivity are discussed. Short range interionic potentials are determined and are shown to give a good description of both static and dynamic properties of the crystals.

TBI Calculations of the Elastic Properties and Structural Phase Transformation in Novel Materials: Yttrium Nitride

“…Due to lack of availability of experimental data on this material we could not provide a good support to our result, but the trends observed here are very similar to those observed by other workers [25] with the same structure reporting B 1 -B 2 phase transition. Also it is found from Table III that our calculated values of TOECs and Debye temperature are in good agreement with available data [3].…”

Effect of Three‐Body Potential on the Dielectric Behaviour and Optic Mode Grüneisen Parameters of Alkali Halide Crystals

“…E~ and F,, are low-and high-frequency dielectric constants, respectively. The first Szigeti relation [7] giving the expression for OTO is modified as follows when the effect of three-body potential is taken into account:…”

High pressure phase transitions in Mg1–xCaxO: Theory

“…The expressions for second order elastic constants are given in some other reference [29]. The values of model parameters have been computed for initial thermodynamic conditions and then the pressure variations of the model parameters have been computed and also the different lattice energies corresponding to the various pressures.…”