Regensburg 2007 – scientific programme
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DS: Fachverband Dünne Schichten
DS 9: Hard Coatings II
DS 9.7: Talk
Monday, March 26, 2007, 16:45–17:00, H34
An empirical bond-order potential for simulating amorphous (hydro)carbon film formation — •Lars Pastewka1 and Michael Moseler1,2 — 1Fraunhofer Institut Werkstoffmechanik, Wöhlerstraße 11, 79108 Freiburg — 2Freiburger Materialforschungszentrum, Stefan-Meier-Straße 21, 79104 Freiburg
Process simulation, and especially the modeling of amorphous carbon and hydrocarbon thin film formation, has been of scientific interest for decades. The length and time scales which have to be covered for meaningful simulations are, however, still out of reach for quantum simulation techniques. Only quite recently insight has been gained into thin film formation using empirical potentials [1,2]. Available empirical potentials on the other hand have their own deficiencies: They either fail to describe carbon hybridization correctly, do not include hydrogen interaction, or if reliable are still too expensive. Here we present a straighforward extension of the carbon potential of Erhart and Albe [3] building on the original ideas of Brenner [4]. By utilizing an extended fitting database our potential manages to describe hybridization correctly while not sacrificing execution speed. This enables large scale studies of hydrocarbon thin film formation.
[1] M. Moseler et al., Science 209, 1545 (2005) [2] H. U. Jäger and K. Albe, J. Appl. Phys. 88, 1129 (2000) [3] P. Erhart and K. Albe, Phys. Rev. B 71, 035211 (2005) [4] D. W. Brenner, Phys. Rev. B 42, 9458 (1990)