First-principles study of the melting temperature of MgO

Author(s)
Max Rang, Georg Kresse
Abstract

Using first principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy. Using the free energy method, we obtain the melting temperature directly from the internal energies calculated with DFT. The free energy differences between the ensembles generated by the molecular dynamics simulations are calculated with thermodynamic integration or thermodynamic perturbation theory. The predicted melting temperature is T-m(RPA) = 3043 +/- 86 K and the values obtained with the PBE and SCAN functionals are T-m(PBE )= 2747 +/- 59 K and T-m(SCAN) = 3032 +/- 53 K.

Organisation(s)
Computational Materials Physics
External organisation(s)
University of Twente
Journal
Physical Review B
Volume
99
No. of pages
5
ISSN
2469-9950
DOI
https://doi.org/10.1103/PhysRevB.99.184103
Publication date
05-2019
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/firstprinciples-study-of-the-melting-temperature-of-mgo(6c31ce9e-aaca-4b87-8c7d-0212d27932a4).html