High Pressure Structural Phase Transition and Elastic Properties of CuX (X = Cl, Br and I) Compounds
Abstract: We have evolved an effective interionic interaction potential to investigate the pressure-induced phase transitions from zinc blende (B3) to rock salt (B1) structure in I-VII [CuCl, CuBr and CuI] semiconducting compound by using the Slater-Kirkwood variational method to estimate the vdW coefficients. We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of CuX (X= Cl, Br and I) compound. Gibb?s free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 9.5 GPa for CuCl, 8.0 GPa for CuBr and 8.3 GPa for CuI. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family and the Born relative stability criteria is valid in CuX (X= Cl, Br and I) compounds.
Keywords: Structural phase transition, high pressure, elastic constants
How to Cite?: Arvind Jain, "High Pressure Structural Phase Transition and Elastic Properties of CuX (X = Cl, Br and I) Compounds", Volume 15 Issue 7, July 2026, International Journal of Science and Research (IJSR), Pages: 278-282, https://www.ijsr.net/getabstract.php?paperid=SR26703101639, DOI: https://dx.doi.org/10.21275/SR26703101639