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Size dependent melting mechanisms of iron nanoclusters

Journal article
Authors Haiming Duan
Feng Ding
Arne Rosen
Avetik Harutyunyan
S. Curtarolo
Kim Bolton
Published in CHEMICAL PHYSICS
Volume 333
Issue 1
Pages 57-62
ISSN 0301-0104
Publication year 2007
Published at Department of Physics (GU)
Pages 57-62
Language en
Keywords iron cluster; molecular dynamics; melting mechanism
Subject categories Physical Sciences, Atom and Molecular Physics and Optics

Abstract

Molecular dynamics simulations were used to study the change in the mechanism of iron cluster melting with increasing cluster size. Melting of smaller clusters (e.g., Fe-55 and Fe-100) occurs over a large temperature interval where the phase of the cluster repeatedly oscillates between liquid and solid. In contrast, larger clusters (e.g., Fe-300) have sharper melting points with surface melting preceding bulk melting. The importance of the simulation time, the force field and the definition of cluster melting is also discussed.

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