eprintid: 8714
rev_number: 27
eprint_status: archive
userid: 599
dir: disk0/00/00/87/14
datestamp: 2008-10-09 16:14:19
lastmod: 2015-07-23 09:34:47
status_changed: 2008-10-09 16:14:19
type: article
metadata_visibility: show
creators_name: Alfe, D.
creators_id: DALFE65
title: Melting curve of MgO from first-principles simulations
ispublished: pub
subjects: 11000
subjects: 10600
divisions: F60
divisions: F57
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 0p135 GPa. The calculated LDA zero pressure melting temperature is T=3110±50 K, in good agreement with the experimental data. The GGA zero pressure melting temperature T=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.
date: 2005-06-11
date_type: published
official_url: http://dx.doi.org/10.1103/PhysRevLett.94.235701
vfaculties: VMPS
vfaculties: VMPS
rae2008: 17
oa_status: green
language: eng
primo: open
primo_central: open_green
doi: 10.1103/PhysRevLett.94.235701
lyricists_name: Alfe, D
lyricists_id: DALFE65
full_text_status: public
publication: Physical Review Letters
volume: 94
number: 23
pagerange: 235701
refereed: TRUE
issn: 0031-9007
citation:        Alfe, D.;      (2005)    Melting curve of MgO from first-principles simulations.                   Physical Review Letters , 94  (23)   p. 235701.    10.1103/PhysRevLett.94.235701 <https://doi.org/10.1103/PhysRevLett.94.235701>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/8714/1/8714.pdf