The structure of small Ta clusters

Document Type

Article

Publication Date

10-5-2005

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. © 2005 IOP Publishing Ltd.

Identifier

25144509453 (Scopus)

Publication Title

Journal of Physics Condensed Matter

External Full Text Location

https://doi.org/10.1088/0953-8984/17/39/001

ISSN

09538984

First Page

6111

Last Page

6121

Issue

39

Volume

17

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