Molecular Dynamics Simulation Study of MgO Crystal

Molecular dynamics simulation of MgO crystal at different temperature and pressure was carried out by using the shell model of ionic polarizability. The prediction of thermal expansion is in good agreement with the experiment. The heat capacity has been calculated with a semi-classical approximate method. The calculated values are less than the experimental data because the anharmonic effect and quantum correlation were not taken into account. The changes of transverse-optic and longitudinal-optic modes with the compression ration are also calculated.