The stability of the β-phase of tantalum: A molecular dynamics study

Document Type

Article

Publication Date

3-30-2005

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. © 2005 IOP Publishing Ltd.

Identifier

16644403469 (Scopus)

Publication Title

Journal of Physics Condensed Matter

External Full Text Location

https://doi.org/10.1088/0953-8984/17/12/008

ISSN

09538984

First Page

1841

Last Page

1850

Issue

12

Volume

17

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