Nonlinear elastic response and anharmonic properties of MgO single crystal: First-principles investigation

Abstract Knowledge of the nonlinear elastic response and anharmonic properties of MgO single crystal is important for interpreting the seismically observed velocity variations in the Earth’s mantle and constructing reliable mineralogical modes of the Earth’s interior. However, investigations on these properties of it have not been performed sufficiently to date. So the nonlinear elastic response of the MgO is first studied by calculating the second-, third-, and fourth-order elastic constants. Results show that our predications on the high-order elastic constants exhibit excellent agreement with the available experimental ones and other theoretical values, which indicates that the present computational approach is suitable for the calculations of the high-order elastic constants and it can be expanded into other complex systems. Then on the basis of the elastic constants, the related anharmonic properties such as the first-order pressure derivatives of the second- and third-order elastic constants, Gruneisen constants of the long-wavelength acoustic modes, and ultrasonic nonlinear parameters are also investigated. The predications on the anharmonic properties first given in the present work are hoped to serve as a valuable guidance or reference for further related investigations.