Thin Ta films: growth, stability, and diffusion studied by molecular-dynamics simulations

Peter Klaver, B.J. Thijsse

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)


We report results of classical molecular-dynamics simulations of bcc and beta-Ta thin films. Thermal PVD film growth, surface roughness, argon ion bombardment, phase stability and transformation, vacancy and adatom diffusion, and thermal relaxation kinetics are discussed. Distinct differences between the two structures are observed, including a complex vacancy diffusion mechanism in beta-Ta. Embedded atom method potentials, which were fitted to bcc properties, have been used to model the Ta-Ta interactions. In order to verify the application of these potentials to the more complex beta-Ta structure, we have also performed density functional theory calculations. Results and implications of these calculations are discussed.
Original languageEnglish
Pages (from-to)110-120
Number of pages11
JournalThin Solid Films
Issue number1-2
Publication statusPublished - 24 Jun 2002

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Condensed Matter Physics
  • Surfaces and Interfaces


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