Berlin 2008 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 23: Poster session

MM 23.30: Poster

Dienstag, 26. Februar 2008, 14:45–18:00, Poster B

zinc nano-cluster investigated by molecular dynamic simulations — •Stephan Braun, Frank Römer, and Thomas Kraska — Institute for Physical Chemistry, University Cologne, Germany

We perform molecular dynamics simulation with a recently developed new parameterisation of the embedded atom method (EAM) in order to investigate zinc nano-cluster. Nano-clusters exhibit differences in several properties compared to the bulk phase. In this context zinc is especially interesting because it is a hcp metal with a large deviation of the lattice axis ratio c/a to the ideal value corresponding to close packing. The clusters investigated here are obtained in prior particle formation simulations in a supersaturated vapour. The clusters are naturally grown including cluster-cluster collisions and sintering. Influences of the initial configuration to the resulting structures are not present. To control the temperature of the clusters we add argon as carrier gas which itself is coupled to a MD thermostat. We study the structure and morphology of the clusters for different temperatures and cluster sizes. Besides using the radial distribution function we employ the common neighbour analysis (CNA), which allows to determine details of the structural composition of the clusters. For this investigation we have developed CNA signatures especially for hcp-surfaces that are important for particle growth. We also analyse the thermal expansion and the equilibrium distance of the lattice constants for solid-like clusters.