Nanotribological Properties of Oxidized Diamond/Silica Interfaces: Insights into the Atomistic Mechanisms of Wear and Friction by Ab Initio Molecular Dynamics Simulations

[Image: see text] Controlling friction and wear at silica–diamond interfaces is crucial for their relevant applications in tribology such as micro-electromechanical systems and atomic force microscopes. However, the tribological performance on diamond surfaces is highly affected by the working environment where atmospheric gases are present. In this work, we investigate the effects of adsorbed oxygen on the friction and wear of diamond surfaces sliding against silica by massive ab initio molecular dynamics simulations. Different surface orientations, O-coverages, and tribological conditions are considered. The results suggest that diamond surfaces with full oxygen passivation are very effective in preventing surface adhesion, and as a result present extremely low friction and wear. At low oxygen coverage, Si–O–C bond formation was observed as well as atomistic wear initiated from C–C bond breaking at extreme pressure. The analysis of electronic structures of the configurations resulting from key tribochemical reactions clarifies the mechanisms of friction reduction and atomistic wear. Overall, our accurate in silico experiments shed light on the influence of adsorbed oxygen on the tribological properties and wear mechanisms of diamond against silica.