The melting curve of MgO from first principles simulations

Abstract

First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure $0\le p \le 135$ GPa. The calculated LDA zero pressure melting temperature is $ T_m^{\rm LDA} = 3110 \pm 50 $ K, in good agreement with the experimental data. The calculated GGA zero pressure melting temperature $ T_m^{\rm GGA} = 2575 \pm 100 $ K is significantly lower than the LDA one, but the difference between the GGA and the LDA melting curves is greatly reduced at high pressure. The LDA calculated zero pressure melting slope is $dT/dp \sim 100$ K/GPa, which is more than three times higher than the currently available experimental one ((Zerr and Boehler, Nature {\bf 371}, 506 (1994)). As the pressure is increased, the melting curve deviates significantly from the experimental one. At the core mantle boundary pressure of 135 GPa MgO melts at $T_m = 8140 \pm 150$ K.