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- Ding, Feng
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Size dependent melting mechanisms of iron nanoclusters
- Author(s)
- Duan, Haiming, Ding, Feng, Rosen, Arne, Harutyunyan, Avetik R., Curtarolo, Stefano, Bolton, Kim
- Issued Date
- 2007-03
- Citation
- CHEMICAL PHYSICS, v.333, no.1, pp.57 - 62
- 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.
- Publisher
- ELSEVIER
- ISSN
- 0301-0104
- Keyword (Author)
- iron cluster, molecular dynamics, melting mechanism
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