Ab-initio-Modelling of the mechano-chemical Reactions of atmospheric Gases with tribologically loaded Carbon Anti-Wear Coatings

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The goal of the proposed project is the elucidation of formation mechanisms, chemical structure and the mechanical properties of the amorphous third body, that forms after the running-in of hard carbon coatings under atmospheric and lubricated conditions. Large scale density functional theory calculations of the interaction of O2, N2, H2O, CO2, H2 and glycerol with the sp2- und sp1 amorphous layers that form during running-in will be conducted. The main emphasis of the simulational work will be on the mechano-chemical reactions, that are driven by the extreme plastic deformations in the zone between both frictional partners. Differences in the reactivities of the different molecules will be explained by an detailed analysis of the electronic structure of the tribosystems. We will search for trends and appropriate loading conditions in order to tune the formation of the H,N,O-a-C phases.