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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


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.


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).


potfit: mgo.potfit.pot

IMD format: mgo.imd.bz2

potentials/mgo.txt · Last modified: 2018/09/19 17:48 by daniel