Beck, Philipp, Brommer, Peter, Roth, Johannes and Trebin, Hans-Rainer (2012) Influence of polarizability on metal oxide properties studied by molecular dynamics simulations. Journal of Physics: Condensed Matter, Volume 24 (Number 48). Article number 485401. doi:10.1088/0953-8984/24/48/485401

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Abstract

We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina (Al2O3). For each of the three oxides, two separately optimized sets of force fields were used: (i) long-range Coulomb interactions between oxide and metal ions combined with a short-range pair potential; (ii) extension of force field (i) by adding polarizability to the oxygen ions. We show that while an effective potential of type (i) without polarizable oxygen ions can describe radial distributions and lattice constants reasonably well, potentials of type (ii) are required to obtain correct values for bond angles and the equation of state. The importance of polarizability for metal oxide properties decreases with increasing temperature.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Journal or Publication Title:	Journal of Physics: Condensed Matter
Publisher:	Institute of Physics Publishing Ltd.
ISSN:	0953-8984
Official Date:	9 November 2012
Dates:	Date Event 9 November 2012 Published 27 August 2012 Submitted
Volume:	Volume 24
Number:	Number 48
Article Number:	Article number 485401
DOI:	10.1088/0953-8984/24/48/485401
Status:	Peer Reviewed
Publication Status:	Published
Adapted As:
Open Access Version:	ArXiv

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