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MM: Fachverband Metall- und Materialphysik

MM 35: Poster Session II

MM 35.33: Poster

Mittwoch, 25. März 2009, 16:30–18:30, P4

Simulating structural and thermodynamical properties of iron nanoclusters — •Denis Comtesse, Alfred Hucht, and Peter Entel — Universität Duisburg-Essen D-47048 Duisburg

Based on molecular dynamics (MD) simulations using EAM potentials we obtain structural and thermodynamical properties of iron nanoclusters and their sintering. The simulations are performed for magic number cluster sizes up to a number of 12431 atoms per cluster. These special sizes are leading to e.g. icosahedral (ICO) clusters with closed atomic shells. In particular we focuss on the shellwise Mackay transformed (SMT) morphology described in Phys. Rev. Lett 99 083402 (2007). Our EAM potential perfectly reproduces this morphology for clusters with more than 5 closed atomic shells. Because of the MD simulations allowing us to expand the investigation of this morphology to finite temperatures we find a structulral phase transformation from SMT to ICO structure. The transition temperatures are found to grow monotonic with the cluster sizes taken into account. The sintering of SMT and ICO particles is found to induce a transition in the fcc dominated ICO structure to more bcc dominated structure.