Berlin 2008 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 46: Interfaces
MM 46.5: Vortrag
Donnerstag, 28. Februar 2008, 17:30–17:45, H 0111
Ab-initio and atomistic simulation of interfaces in Aluminium — •Thomas Gnielka1, Peter Gumbsch1,2, Pim Schravendijk2, and Christian Elsässer2 — 1IZBS, Universität Karlsruhe (TH), Kaiserstr. 12, 76131 Karlsruhe — 2Fraunhofer IWM, Wöhlerstr. 11, 79108 Freiburg
Various macroscopic properties of polycrystalline materials originate from their microstructure, which itself depends on structural and chemical properties of extended defects (dislocations, grain and phase boundaries) at the atomic level. Therefore an important task for a scale-bridging modeling of polycrystalline materials is the coupling of different calculation methods at different size and time scales. In this talk an example for the combination of ab-initio calculations, based on the density functional theory (DFT), and atomistic simulations with empirical interatomic potentials will be addressed. While ab-initio DFT methods can calculate energies with high predictive power but for rather small systems, atomistic simulations with potentials validated with respect to first-principles results make it possible to study materials systems with thousands of atoms at a reasonable compromise of accuracy and efficiency. In this work grain boundaries in aluminum were studied as model systems, and first results for two pure boundaries will be presented and discussed.