Abstract
The structure of small tantalum clusters is investigated by using molecular dynamics simulations. A structural evolution from polytetrahedral structures to layered Frank-Kasper-type structures is revealed as cluster size increases to N∼100 atoms. The lowest-energy structures have been located for clusters with N≤78. The bulk-like (bcc) structure becomes the most stable structure beyond N∼100. The stabilized structure strongly depends on the cooling rate. A structure similar to β-Ta, a σ-type Frank-Kasper structure, can be obtained by rapid cooling. The structural properties of small Ta clusters presented in the paper provide insight into the formation and origin of β-phase Ta. The growth of β-Ta films in practice may be due to the nucleation of Ta clusters with layered Frank-Kasper-type structure during the initial stage of film growth.
| Original language | American English |
|---|---|
| Pages (from-to) | 6111-6121 |
| Number of pages | 11 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 17 |
| Issue number | 39 |
| DOIs | |
| State | Published - Oct 5 2005 |
ASJC Scopus subject areas
- General Materials Science
- Condensed Matter Physics