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Die Molekulardynamik-Methode (MD) als Beitrag zum gezielten Engineering von Beschichtungsprozessen am Beispiel des Sputterns

A contribution of molecular dynamic simulation to sophisticated engineering of coating processes applied to sputter deposition
: Westkämper, E.; Klein, P.; Gottwald, B.; Sommadossi, S.-A.; Gemmler, A.

Deutsche Gesellschaft für Galvano- und Oberflächentechnik -DGO-, Düsseldorf:
Oberflächentage 2004 : Mehrländertagung Deutschland, Polen, Slowakei, Tschechien, Ungarn mit 42. Jahrestagung der DGO, 22. bis 24. September 2003, Dresden
Bremen: DGO, 2004
Oberflächentage <2004, Dresden>
Deutsche Gesellschaft für Galvano- und Oberflächentechnik (Jahrestagung) <42, 2004, Dresden>
Conference Paper
Fraunhofer IPA ()
Fraunhofer ITWM ()
Sputtertechnik; Molekulardynamik; Dichte-Funktions-Theorie; density functional theory; Spannungstensor; stress tensor; coating

Usually, the development of sputtered layer systems as well as their manufacturing are characterised by empirical methods. Therefore, a simulation tool based on Molecular Dynamics (MD) for sophisticated engineering of PVD sputter deposition was developed. With this it is possible to correlate coating relevant process parameters to resulting coating properties. The existing MD had to be extended: Mesoscopic boundary conditions for MD had to be developed in order to describe the substrate and a continuously differentiable atomistic observable for the local stress tensor consistent with thermodynamics had to be formulated. Input parameters for MD simulation are the substrate temperature and the in situ monitored data of the particle flow. Due to this approach more detailed information about the microscopic origin of stress formation and coating morphology is obtained.