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MM: Fachverband Metall- und Materialphysik
MM 51: Computational Materials Modelling VII - Oxides
MM 51.2: Talk
Thursday, March 29, 2012, 12:00–12:15, TC 006
Molecular Dynamics of Metal Oxide Systems with Polarizable Force Fields — •Philipp Beck1, Peter Brommer1,2, Stephen Hocker3, Johannes Roth1, Hans-Rainer Trebin1, and Siegfried Schmauder3 — 1Institut für Theoretische und Angewandte Physik (ITAP), Universität Stuttgart — 2Département de physique, Université de Montréal, QC, Canada — 3Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre (IMWF), Universität Stuttgart
Both force field generation and simulation of oxide systems are computationally much more demanding than those of metals or covalent materials due to long-range electrostatic interactions. We used the Wolf [1] direct, pairwise summation method with spherical truncation for Coulomb interactions and extended it to dipolar interactions. The polarizability of oxygen atoms is modeled with the Tangney-Scandalo [2] interaction force field approach. Due to the Wolf summation, the computational effort in simulation scales linearly in the number of particles, despite the presence of electrostatic interactions. Thus, this model allows to perform large-scale molecular dynamics simulations of metal oxides with realistic potentials. In the present contribution, we show the application to several metal oxide systems where simulations of microstructural, thermodynamic and vibrational properties are performed.
[1] D. Wolf et al., J. Chem. Phys. 110, 8254 (1999).
[2] P. Tangney and S. Scandalo, J. Chem. Phys. 117 8898 (2002).