Size dependent melting mechanisms of iron nanoclusters

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., Fe55 and Fe100) occurs over a large temperature interval where the phase of the cluster repeatedly oscillates between liquid and solid. In contrast, larger clusters (e.g., Fe300) 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. © 2007 Elsevier B.V. All rights reserved.

Full Text

Duke Authors

Cited Authors

  • Duan, H; Ding, F; Rosén, A; Harutyunyan, AR; Curtarolo, S; Bolton, K

Published Date

  • 2007

Published In

Volume / Issue

  • 333 / 1

Start / End Page

  • 57 - 62

International Standard Serial Number (ISSN)

  • 0301-0104

Digital Object Identifier (DOI)

  • 10.1016/j.chemphys.2007.01.005

Citation Source

  • SciVal