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Modelling of boron nitride: atomic scale simulations on thin film growth

Albe, K.; Möller, W.
Molecular-dynamics simulations on ion-beam deposition
of boron nitride are presented. A realistic Tersoff-like potential energy
function for boron nitride, which was specially fitted to ab initio-data,
has been used. The impact of energetic boron and nitrogen atoms on a c-BN
target is simulated with energies ranging from 10 to 600 eV. The structural
analysis of the grown films shows, that a loose, dominantly sp2-bonded
structure arises at high ion flux. In no case the formation of a sp3-bonded
phase is observed, but the obtained films partially reveal textured basal
planes as found in experiment. Two different growth regimes are identified
for ion energies above and below 100 eV.
  • Computational Materials Science 10 (1998) 111
  • Invited lecture (Conferences)
    E-MRS Spring Meeting, Symp. D: Computational Modeling of Issues in Materials Science, Strasbourg, France, June 16 - 20, 1997 (invited lecture)

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Permalink: https://www.hzdr.de/publications/Publ-961
Publ.-Id: 961