Estimation of the Incorporation of Impurity K and Na Ions in the CaSiO3 and MgSiO3 Crystal Structures at Pressures of 18–25 GPa

Abstract

Based on atomistic modeling data, various schemes of the isomorphic incorporation of K+ and Na+ ions into the crystal structures of CaSiO3 and MgSiO3 in the pressure range of 18–25 GPa and at temperatures of 1873–2223 K were analyzed. Under these P–T parameters, the concentrations of K+ and Na+ in the perovskite-type structures were estimated. The semi-empirical simulation data are in good agreement with the results of experiments with phases of the perovskite-type structures.