Abstract
Molecular dynamics simulations have been performed on tantalum clusters using the embedded-atom-method potential. Melting simulations show that β-Ta. clusters have a lower melting temperature than the same size clusters of α-Ta (bec structure). Pure β-Ta clusters are quite stable and do not transform to the α-Ta on melting. Simulations on Ta clusters with mixed α- and β-phases reveal that inclusion of a bcc-Ta cluster within a β-Ta cluster induces the β-to-α-phase transformation at a temperature far below the melting point of a pure β-Ta cluster, depending on the cluster size and α-to-β-atom ratio. The results suggest that the observed phase transformation of β-Ta thin films is due to the presence of α-phase inclusions in the β-Ta film grains.
Original language | American English |
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Pages (from-to) | 1841-1850 |
Number of pages | 10 |
Journal | Journal of Physics Condensed Matter |
Volume | 17 |
Issue number | 12 |
DOIs | |
State | Published - Mar 30 2005 |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics