A New Era of High-Pressure Earth Science Opened by First Principles Computations

Abstract

Recent progress in theoretical mineral physics based on the ab initio quantum mechanical computation method has been dramatic in conjunction with the advancement of computer technologies. It is now possible to predict stability and several physical properties of complex minerals quantitatively not only at high pressures but also at high temperatures with uncertainties that are comparable to or even smaller than those attached in experimental data. Our present challenges include calculations of high-P,T elasticity to constrain the lower mantle mineralogy, transport properties such as lattice thermal conductivity, and further extensions to terapascal phase equilibria of Earth materials for studying planetary interiors. [ab initio density functional computation method, high-P,T phase relation, thermodynamics, elasticity, lattice thermal conductivity]