Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 3: Interfaces I: Mechanical properties
MM 3.4: Talk
Monday, March 7, 2016, 11:00–11:15, H39
Material transfer and its suppression at Al-TiN and Cu-C interfaces from first principles — •Gregor Feldbauer1,2,3, Michael Wolloch2, Pedro 0. Bedolla3, András Vernes2,3, Josef Redinger2, and Peter Mohn2 — 1Institute of Advanced Ceramics, Hamburg University of Technology, Hamburg, Germany — 2Institute of Applied Physics, Vienna University of Technology, Vienna, Austria — 3AC2T research GmbH, Wiener Neustadt, Austria
Contacts of surfaces at the atomic length scale are of fundamental interest for a better understanding of nanotribological processes, which are crucial in modern applications from nanoindentation or AFM/FFM to nanotechnologies applied in NEMS/MEMS.
A series of density functional theory (DFT) simulations was performed to investigate the approaching, contact and subsequent separation of two atomically flat surfaces consisting of various materials. Here, interfaces between Al and TiN slabs as well as Cu and C (diamond) slabs were chosen as model systems representing the interaction between soft and hard materials. The approaching and separation were simulated by moving one slab in discrete steps and allowing for relaxations after each step. Various configurations of the surfaces were analyzed at the interfaces. Additionally, the effect of oxygen and hydrogen at the Al and C surface, respectively, was investigated. The performed simulations revealed the influences of these aspects on the adhesion, equilibrium distance, charge distribution and material transfer. Particularly, oxygen and hydrogen showed their potential to suppress material transfer at the examined interfaces.