A fundamental mechanism for carbon-film lubricity identified by means of ab initio molecular dynamics

Abstract

Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the difficulties in monitoring what actually happens at the buried sliding interface. Here we perform large-scale ab initio molecular dynamics simulations of both undoped and silicon-doped carbon films sliding in the presence of water. We observe the tribologically-induced surface hydroxylation and subsequent formation of a thin film of water molecules bound to the OH-terminated surface by hydrogen bonds. The comparative analysis of silicon-incorporating and clean surfaces, suggests that this two-step process can be the key phenomenon to provide high slipperiness to the carbon coatings. The water layer is, in fact, expected to shelter the carbon surface from direct solid-on-solid contact and make any counter surface slide extremely easily on it. The present insight into the wettability of carbon-based films can be useful for designing new coatings for biomedical and energy-saving applications with environmental adaptability.

22 pages, 4 figures, 1 table

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Towards an assessment of the accuracy of density functional theory for first principles simulations of water II
• Insigths into the tribochemistry of silicon-doped carbon based films by ab initio analysis of water/surface interactions

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