High-pressure structural phase-transition in BaSe1-xSx compounds

Abstract

The present paper address the pressure-induced phase transitions from the sixfold-coordinated NaCl structure (B1) to the eightfold-coordinated CsCl structure (B2) in IIA–VI chalcogenide compounds, and their ternary mixed crystals BaSe1-xSx for 0 ≤ x ≤ 1 by applying an effective interionic 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. Assuming that both the ions are polarizable, the Slater-Kirkwood variational method is employed to estimate the vdW coefficients for parent compounds. The estimated values of the phase transition pressure (Pt) increase with S concentration. The vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B1 to B2 structure.