Atomistic simulation of the structural and elastic properties of magnesite

摘要

Atomistic simulation was carried out to study the structural and elastic properties of MgCO magnesite within the pressure range of the Earth's mantle based on a novel force field. The lattice parameters and elastic constants as a function of pressure up to 150 GPa are calculated. The results are in good agreement with the available experimental data and previous theoretical results, showing no phase transition over the pressure range of interest. We also found that magnesite exhibits a strong anisotropy throughout the lower mantle and that the nature of the anisotropy changes significantly with depth.