Melting Curve of MgO from First-Principles Simulations

Dario Alfè
Phys. Rev. Lett. 94, 235701 – Published 15 June 2005

Abstract

First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0p135GPa. The calculated LDA zero pressure melting temperature is TmLDA=3110±50K, in good agreement with the experimental data. The GGA zero pressure melting temperature TmGGA=2575±100K is significantly lower than the LDA one, but the difference between the GGA and the LDA is greatly reduced at high pressure. The LDA zero pressure melting slope is dT/dp100K/GPa, which is more than 3 times higher than the currently available experimental one from Zerr and Boehler [Nature (London) 371, 506 (1994)]. At the core mantle boundary pressure of 135 GPa MgO melts at Tm=8140±150K.

  • Figure
  • Received 10 March 2005

DOI:https://doi.org/10.1103/PhysRevLett.94.235701

©2005 American Physical Society

Authors & Affiliations

Dario Alfè

  • Department of Earth Sciences, and Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, United Kingdom

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Issue

Vol. 94, Iss. 23 — 17 June 2005

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