First-principles calculations of high-pressure physical properties anisotropy for magnesite

Abstract

Abstract The first-principles calculations based on density functional theory with projector-augmented wave are used to study the anisotropy of elastic modulus, mechanical hardness, minimum thermal conductivity, acoustic velocity and thermal expansion of magnesite (MgCO3) under deep mantle pressure. The calculation results of the phase transition pressure, equation of state, elastic constants, elastic moduli, elastic wave velocities and thermal expansion coefficient are consistent with those determined experimentally. The research results show that the elastic moduli have strong anisotropy, the mechanical hardness gradually softens with increasing pressure, the conduction velocity of heat in the [100] direction is faster than that in the [001] direction, the plane wave velocity anisotropy first increases and then gradually decreases with increasing pressure, and the shear wave velocity anisotropy increases with the increase of pressure, the thermal expansion in the [100] direction is greater than that in the [001] direction. The research results are of great significance to people’s understanding of the high-pressure physical properties of carbonates in the deep mantle.