| Influence of polarizability on metal oxide properties studied by molecular dynamics simulations. | |
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MedLine Citation:
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PMID: 23139206 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Philipp Beck; Peter Brommer; Johannes Roth; Hans-Rainer Trebin |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-11-09 |
Journal Detail:
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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:
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Created Date: 2012-11-9 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101165248 Medline TA: J Phys Condens Matter Country: - |
Other Details:
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Languages: ENG Pagination: 485401 Citation Subset: - |
Affiliation:
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Institut für Theoretische und Angewandte Physik (ITAP), Universität Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart, Germany. |
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