Structural phase transition in lithium bromide: Effect of pressure and temperature

As well known, when many alkali halides, for example NaCl, KCl or RbCI, are subjected to high pressure, phase transformation take place in them with a marked decrease in specific volume and reconstruction of the crystal lattice from the NaC1-type to the CsC1-type structure (B1 to B2). This work is undertaken the effect of pressure on the crystal structure with incorporating effect of temperature for the first time. An effective interionic interaction potential (EIOP) includes long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge. In this paper effect of temperature on phase transition make the EIOP model more suitable for calculating B1 to B2 phase transition.