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MM: Fachverband Metall- und Materialphysik

MM 12: Postersitzung I

MM 12.19: Poster

Monday, March 14, 2011, 17:30–19:00, P5

Molecular dynamics simulations of tensile tests in Al₂O₃ with new polarizable force field — •Stephen Hocker¹, Philipp Beck², Siegfried Schmauder¹, and Hans-Rainer Trebin² — ¹Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre, Universität Stuttgart, Germany — ²Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Germany

We apply the force matching method to generate a potential for molecular dynamics simulations of Al₂O₃. The Wolf summation method is used for Coulomb interactions. In contrary to previous potentials the polarizability of oxygen atoms is taken into account by iteration to a self-consistent solution of the dipole moments. The potential is optimized to reproduce the forces in relaxed and strained Al₂O₃ configurations. We apply the developed potential to simulate tensile tests of Al₂O₃ with (0001), (1010) and (1120) tension axes. Stress strain curves are compared with ab initio results and previous molecular dynamics simulation results of Al₂O₃.