Potentials: MgO

Summary table

Potential name	MgO
Format	analytic
Interaction	dipole
Elements	Mg, O
Reference	http://link.aip.org/link/doi/10.1063/1.3668603
Fitted for	Liquid magnesia

Details

This potential has been fitted for liquid magnesia structures at temperatures between 2000 and 5000 K and pressures between zero and 15 GPa.

This allows for accurate calculations of microstructural, thermodynamic and vibrational properties.

Reference

P. Beck, P. Brommer, J. Roth, and H.-R. Trebin
Ab initio based polarizable force field generation and application to liquid silica and magnesia
J. Chem. Phys 135, 234512 (2011).
Abstract

Download

potfit: mgo.potfit.pot

IMD format: mgo.imd.bz2