Dresden 2011 – scientific programme
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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.