Dresden 2006 – wissenschaftliches Programm

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MM: Metall- und Materialphysik

MM 25: Poster Session

MM 25.26: Poster

Mittwoch, 29. März 2006, 15:30–17:30, P4

Extended Common Neighbour Analysis for results of molecular simulations of binary atomic systems — •Norbert Lümmen and Thomas Kraska — Physical Chemistry, University of Cologne, Luxemburger Str. 116, D-50939 Köln, Germany

Structural information extracted from atomic configurations obtained by molecular simulations are usually analysed by the pair correlation function. It describes the probability to find an atom at a certain distance from a reference atom. By comparison with pair correlation functions of perfectly ordered crystal structures one can determine the structure of the given system. Difficulties arise when several crystal structures are present within the same system and partly ordered/disordered binary systems are investigated.

The Common Neighbour Analysis (CNA) is a simple and powerful method for determining the amount of different crystal structures from molecular simulation configurations. For each atom within a configuration, the structural environment can be determined by a geometric analysis of the arrangement of its nearest neighbours. Up to now this method has been applied to monatomic systems. Here we describe an extension of this method towards binary atomic systems. For four face centred binary structures the new extended signatures are presented. These are the L1₀ (AuCu), L1₁ (CuPt), L2₀ (Cu₃Au), and L6₀ (CuTi₃) structures. The bulk structure as well as the 100-, 110-, and 111-surface structures are included in the analysis.