Berlin 2005 – wissenschaftliches Programm

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M: Metallphysik

M 32: Poster TU B (Symposium Tomographic Methods in Materials Research M-32.32-55)

M 32.21: Poster

Montag, 7. März 2005, 14:30–16:30, Poster TU B

Effective potentials from ab-initio data for decagonal Al-Ni-Co — •Peter Brommer and Franz Gähler — Universität Stuttgart, Institut für Theoretische und Angewandte Physik, 70550 Stuttgart

Binary and ternary quasicrystalline alloys show remarkable mechanical and transport properties which one would like to reproduce and analyse in more detail in numerical experiments. Unfortunately, the required systems are several orders of magnitude too large for quantum mechanical methods. Classical molecular dynamics with effective potentials allow the simulation of much larger configurations, but for complex systems physically justifiable effective potentials are scarce. In the Force Matching method, data like forces, cohesive energies and stresses in small systems are calculated with ab-initio methods, and the parameters of an effective potential are adjusted to optimally reproduce these quantum mechanically determined data. In this work an effective potential for decagonal Al-Ni-Co obtained by Force Matching is presented and the application to other quasicrystalline systems is discussed.