Thin Solid Films, Vol.479, No.1-2, 166-173, 2005
The structure and stability of beta-Ta thin films
Ta films with tetragonal crystalline structure (beta-phase), deposited by magnetron sputtering on different substrates (steel, silicon, and silicon dioxide), have been studied. In all cases, very highly preferred (00 1) orientation was observed in X-ray diffraction measurements. All diffraction data revealed two weak reflections corresponding to d-spacing of 0.5272 and 0.1777 nm. The presence of the two peaks, attributed to (00 1) and (003) reflections, indicates that beta-Ta films exhibit a high preference for the space group of P-42(1)m over P4(2)/mnm, previously proposed for beta-Ta. Differences in relative intensities of (00l) reflections, calculated for single crystal beta-Ta sigma-type Frank-Kasper structure and those measured in the films, are attributed to defects in the films. Molecular dynamics simulations performed on tantalum clusters with six different initial configurations using the embedded-atom-method potential revealed the stability of beta-Ta, which might explain its growth on many substrates under various deposition conditions. (c) 2004 Elsevier B.V. All rights reserved.
Keywords:X-ray diffraction;space group;sigma-type Frank-Kasper structure;beta-tantalum;molecular dynamics;clusters