Structural properties of BeO at high pressure

摘要

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 (Delta V(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.