Structural, elastic and thermophysical properties of divalent metal oxides with NaCl structure

摘要

In the present paper, we have investigated the high-pressure structural phase transition of divalent metal oxides using the three-body potential modified by incorporating the covalency effects. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses obtained from present potential model show a generally better agreement with available experimental data than others. The elastic constants and their pressure derivatives are also reported. It is found that the present model has a promise to predict the phase transition pressure and, the elastic constants and their pressure derivatives of other chalcogenides as well. Moreover the thermophysical properties have also been obtained successfully.