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Melting Curve of MgO from First-Principles Simulations Dario Alfe`

Summary: Melting Curve of MgO from First-Principles Simulations
Dario Alfe`
Department of Earth Sciences, and Department of Physics and Astronomy, University College London,
Gower Street, London, WC1E 6BT, United Kingdom
(Received 10 March 2005; published 15 June 2005)
First-principles calculations based on density functional theory, both with the local density approxi-
mation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and
liquid MgO in direct coexistence in the range of pressure 0 p 135 GPa. The calculated LDA zero
pressure melting temperature is TLDA
m 3110 50 K, in good agreement with the experimental data. The
GGA zero pressure melting temperature TGGA
m 2575 100 K 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=dp 100 K=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 150 K.
DOI: 10.1103/PhysRevLett.94.235701 PACS numbers: 64.70.Dv, 64.10.+h, 66.20.+d, 71.15.Pd
MgO (periclase) is a very important material for a
number of reasons. At ambient conditions it has the rock-
salt structure of NaCl, and has the peculiarity of not


Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London


Collections: Physics; Geosciences