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Size dependent melting mechanisms of iron nanoclusters

Publication ,  Journal Article
Duan, H; Ding, F; Rosén, A; Harutyunyan, AR; Curtarolo, S; Bolton, K
Published in: Chemical Physics
March 6, 2007
Published version (DOI)

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.

Duke Scholars

Stefano Curtarolo
Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...

Published In

Chemical Physics

DOI

10.1016/j.chemphys.2007.01.005

ISSN

0301-0104

Publication Date

March 6, 2007

Volume

333

Issue

1

Start / End Page

57 / 62

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Duan, H., Ding, F., Rosén, A., Harutyunyan, A. R., Curtarolo, S., & Bolton, K. (2007). Size dependent melting mechanisms of iron nanoclusters. Chemical Physics, 333(1), 57–62. https://doi.org/10.1016/j.chemphys.2007.01.005
Duan, H., F. Ding, A. Rosén, A. R. Harutyunyan, S. Curtarolo, and K. Bolton. “Size dependent melting mechanisms of iron nanoclusters.” Chemical Physics 333, no. 1 (March 6, 2007): 57–62. https://doi.org/10.1016/j.chemphys.2007.01.005.
Duan H, Ding F, Rosén A, Harutyunyan AR, Curtarolo S, Bolton K. Size dependent melting mechanisms of iron nanoclusters. Chemical Physics. 2007 Mar 6;333(1):57–62.
Duan, H., et al. “Size dependent melting mechanisms of iron nanoclusters.” Chemical Physics, vol. 333, no. 1, Mar. 2007, pp. 57–62. Scopus, doi:10.1016/j.chemphys.2007.01.005.
Duan H, Ding F, Rosén A, Harutyunyan AR, Curtarolo S, Bolton K. Size dependent melting mechanisms of iron nanoclusters. Chemical Physics. 2007 Mar 6;333(1):57–62.
Journal cover image

Published In

Chemical Physics

DOI

10.1016/j.chemphys.2007.01.005

ISSN

0301-0104

Publication Date

March 6, 2007

Volume

333

Issue

1

Start / End Page

57 / 62

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences