Document Detail

Influence of polarizability on metal oxide properties studied by molecular dynamics simulations.
MedLine Citation:
PMID:  23139206     Owner:  NLM     Status:  Publisher    
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 (SiO(2)), magnesia (MgO) and alumina (Al(2)O(3)). 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.
Philipp Beck; Peter Brommer; Johannes Roth; Hans-Rainer Trebin
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-09
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  24     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  485401     Citation Subset:  -    
Institut für Theoretische und Angewandte Physik (ITAP), Universität Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart, Germany.
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