1 Post - Perovskite Mgsio 3 Investigated by First Principles Taku Tsuchiya

A high-pressure phase transition in iron free MgSiO3 perovskite, the most abundant Earth forming mineral phase, was discovered and reported in 2003-2004. Here, we summarize our theoretical and computational studies on this phase transition and on the physical properties of the newly found post-perovskite phase. The theoretical approach is based on density functional theory and on the plane-wave pseudopotetial method. We focus here on structural, elastic, vibrational, and thermodynamic properties of the postperovskite phase. The predicted Clapeyron slope of this transition and several elastic properties of the high-pressure phase strongly suggest that this new phase is an important candidate for a primary constituent in D”.