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Residual stresses modelled by MD simulation applied to PVD DC sputter deposition

: Klein, P.; Gottwald, B.; Frauenheim, T.; Köhler, C.; Gemmler, A.


Surface and coatings technology 200 (2005), Nr.5-6, S.1600-1603
ISSN: 0257-8972
Fraunhofer IPA ()
Sputtering; Sputtertechnik; PVD (Physical vapour deposition); stress tensor; Molekulardynamik; coating technology; Physikalisches Aufdampfen

The molecular dynamic method was extended for use in deposition techniques, therefore the development of dynamic equations, boundary conditions and mesoscopic observable was necessary. By application of the Tight-binding method based on the density functional theory for molecular potential functions, it is possible to analyze and optimize the nucleation and layer growth mechanisms of elementary layer substrate systems. So far, we have deposited five copper atoms on a silicon (111) substrate surface. With a mesoscopic stress observable we have measured a residual tensile stress of - 650 MPa.