The mixed ionic crystals are formed by the mixing of pure components and are truly crystalline and their lattice constants change linearly with concentration from one pure member to another. The present work is intended to investigate structural properties of CaS1-xSexunder high pressure. The structural properties of mixed compound CaS1-xSex(0≤x≤1) under high pressures have been evaluated using three body potential model (TBPM). This interaction potential has been calculated by using three model parameters. For this mixed compound, the experimental data has been generated by the application of Vegard’s law to experimental values available for pure end-point members.The Structure of CaS and CaSe has been Rock Salt (B1) at ambient pressure and with increasing pressure Rock Salt (B1) structure undergo a transition in Cesium Chloride (B2) at 40GPa and 38 GPa respectively and CaS1-xSexunder goes Rock Salt to Cesium Chloride (B1→B2) structure. The difference in phase transition pressure in end-point members is low. In the present work we have investigated structural properties at high pressure for five different concentration x (x=0, 0.25, 0.50, 0.75, 1) for CaS1-xSex. Phase transition pressure and relative volume collapse at different phase transition pressure for different values of x has been calculated. Predicted phase transition pressure and relative volume collapse are found in good agreement with experimental and other theoretical data. Linear variation of phase transition pressure and lattice constant of different composition show that Vegard’s law is valid for this alloy. We have evaluated the phase transition pressure from graphical analysis where the Gibb’s free energy difference ΔG [G(B1)-G(B2)] have been plotted against pressure (P) for CaS1-xSexfor different concentration x. The pressure at which ΔG approaches zero corresponds to phase –transition pressure (Pt). The relative volume changes, ΔV(Pt)/V(0), associated with the above mentioned compression have also been computed and plotted against pressure to get the phase diagram for CaS1-xSexin different concentration.
Theoretical investigation of elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure