Berlin 2012 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.14: Poster

Monday, March 26, 2012, 17:00–19:00, Poster B

Generation of force field for molecular dynamic simulations of zirconia — •Andreas Irmler, Philipp Beck, Johannes Roth, and Hans-Rainer Trebin — Institut für Theoretische und Angewandte Physik (ITAP) , Universität Stuttgart

We have generated force fields for crystalline and molten metal oxides. With these force fields, we intend to simulate microstructural and thermodynamic properties of systems with millions of atoms. We use DFT calculations to obtain forces, stresses and energies of reference systems with several hundred particles. Via potfit [1], a force matching package, we generate interaction potentials by adjusting its parameters to optimally reproduce the reference data computed in ab-initio calculations. We use Wolf summation [2] to handle long range electrostatic interactions. This direct, pairwise summation method scales linearly in the number of particles. The polarizability of oxygen atoms is described with Tangney-Scandalo [3] force field model. With this approach we have created force fields for several metal oxide systems in liquid and solid state. These force fields were tested in molecular dynamic simulations and show good agreement with experimental results. In the present contribution, we show the application to crystalline zirconia.

[1] P.Brommer et al., Modelling Simul.Mater.Sci.Eng. 15 ,295 (2007).

[2] D. Wolf et al., J. Chem. Phys. 110, 8254 (1999).

[3] P. Tangney and S. Scandalo, J. Chem. Phys. 117 8898 (2002).