Structural properties of BeO at high pressure

Abstract

In the present paper, we have investigated the phase transition and elastic properties of BeO at high pressure using three-body potential model (TBPM). The present interaction potential consists of long-range coulomb and three-body interactions and short-range overlap repulsion effective up to second neighbour ions. We have studied the phase transition from wurtzite (B ₄) to rock salt (B ₁) for BeO. The phase transition pressure (P _t) obtained from this approach shows a respectably good agreement with experimental and other theoretical data. We have also computed the collapse of relative volume changes (ΔV(P _t)/V(0)). Three-body potential model has also been used to derive the correct expressions for third-order elastic constants and pressure derivatives of second-order elastic constants for BeO.