Regensburg 2010 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 7: Intermetallic Phases I

MM 7.1: Vortrag

Montag, 22. März 2010, 10:15–10:30, H5

Effective potentials for Al–Mn–Pd — •Daniel Schopf, Peter Brommer, and Hans-Rainer Trebin — Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Germany

The Ξ-phases of Al–Mn–Pd are approximants of a decagonal quasicrystal with a lattice constant of 1.6 nm in the periodic direction. The unit cell of these phases contains so many atoms that the capabilities of first-principle DFT methods are exceeded by far. In order to study their structure in detail, reliable effective potentials are needed.

We have developed new analytic embedded atom method (EAM) model potentials and determined their parameters by the force-matching method. The analytic expressions are discussed. Tests with several structures will be presented.

In particular potentials for the ξ- and ξ′-phases of Al–Mn–Pd were established. Material parameters like the elastic constants were calculated. The potentials will be used to improve the structure models for the Ξ-phases and the cores of their metadislocations.