TY  - JOUR
TI  - Melting curve of MgO from first-principles simulations
UR  - http://dx.doi.org/10.1103/PhysRevLett.94.235701
VL  - 94
Y1  - 2005/06/11/
A1  - Alfe, D.
N2  - 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 0p135 GPa. The calculated LDA zero pressure melting temperature is T=3110ą50 K, in good agreement with the experimental data. The GGA zero pressure melting temperature T=2575ą100 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=8140ą150 K.
IS  - 23
JF  - Physical Review Letters
AV  - public
ID  - discovery8714
SN  - 0031-9007
ER  -