Berlin 2008 – wissenschaftliches Programm
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SYMS: Symposium Modern developments in multiphysics materials simulations
SYMS 3: Modern developments in multiphysics materials simulations III
SYMS 3.2: Vortrag
Freitag, 29. Februar 2008, 10:30–10:45, A 053
Cluster-Expansion formalism for arbitrary lattices — •Daniel Lerch1, Ole Wieckhorst1, Gus Hart2, and Stefan Müller1 — 1Lehrstuhl für Festkörperphysik, Universität Erlangen-Nürnberg, Staudtstr. 7, D-91058 Erlangen — 2Department of Physics and Astronomy, BYU, N283 ESC, Provo, UT 84602
In the past decades the cluster-expansion (CE) has evolved to an important tool for the modelling of multi-scale problems for both bulk and surface systems. However, up to now CE studies have been limited to primitive lattices (e.g. fcc, bcc, sc). We present a CE formalism implemented in our program package UNCLE, which can expand systems with up to three components based on arbitrary non-primitive lattices (e.g. hcp). In the two-dimensional case this formalism allows furthermore the treatment of surface systems such as multi-site adsorption (e.g. H on Ir(100)-5x1-H) or alloy surfaces. The included groundstate search has been designed to minimize not only computing time but also user-interference in order to achieve correct predictions independent of chemical intuition. This makes these predictions from ab-initio studies more reliable.
Support of this work by the Studienstiftung des deutschen Volkes is gratefully acknowledged.