The structure of small Ta clusters

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

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 languageEnglish (US)
Pages (from-to)6111-6121
Number of pages11
JournalJournal of Physics Condensed Matter
Volume17
Issue number39
DOIs
StatePublished - Oct 5 2005

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'The structure of small Ta clusters'. Together they form a unique fingerprint.

Cite this