Ca- and Mg-perovskite phases in the Earth’s mantle as a probable reservoir of Al: Computer-simulation evidence

Abstract

Semi-empirical and quantum chemical studies of Al atom energy in CaSiO₃ and MgSiO₃ with the perovskite-type structure at pressures and temperatures of the Earth’s mantle are reported. The phase diagram for CaSiO₃ is reproduced and refined. Probable mechanisms of Al incorporation in the structures studied are considered. According to the results of the calculations, Al is preferably incorporated into MgSiO₃, rather than into CaSiO₃. Evaluation of the isomorphic capacity of perovskite phases in relation to Al shows that the Al content in MgSiO₃ may reach 2.4 mol % at 120 GPa and 2400 K. CaSiO₃ cannot be a source of Al atoms in the Earth’s mantle.