potentials:mgo
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Table of Contents
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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 |
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
potentials/mgo.1362470199.txt.gz ยท Last modified: 2013/03/05 08:56 by daniel