Dresden 2009 – scientific programme

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O: Fachverband Oberflächenphysik

O 24: Methods: Molecular simulations and statistical mechanics

O 24.4: Talk

Tuesday, March 24, 2009, 15:45–16:00, SCH A01

Cluster expansion formalism for adsorbate-induced surface segregation — •Tobias Kerscher and Stefan Müller — Universität Erlangen-Nürnberg, Lehrstuhl für Theoretische Physik 2, Staudtstr. 7, D-91058 Erlangen

The segregation profile of alloy surfaces can strongly depend on the presence of adsorbates. We present the development of a model cluster expansion in the framework of the computer code UNCLE [1] to address adsorption on binary alloy surfaces. In principle, we realize this by the combination of two binary cluster expansions: both occupied and unoccupied adsorbate sites as well as the individual chemical species of the alloy are considered. Density functional calculations provide the energetics for the construction of the position-dependent interactions. Supported by Deutsche Forschungsgemeinschaft

[1] D. Lerch et al, to be submitted to Mod. Simul. Mater. Sci. Eng.

[2] S. Müller et al, Appl. Phys. A. 82, 415 (2006).