Tribological properties of V2O5 studied via reactive molecular dynamics simulations

I Ponomarev and T Polcar and P Nicolini, TRIBOLOGY INTERNATIONAL, 154, 106750 (2021).

DOI: 10.1016/j.triboint.2020.106750

Providing lubrication at high temperature in the presence of oxygen is a significant technological challenge. We apply reactive molecular dynamics to study tribological properties of vanadium pentoxide, an active lubricious component of oxidation-resistant hard coatings. We explore sliding on V2O5 in a wide range of conditions and note its tendency to melt in sliding conditions at elevated temperatures and/or pressures. We observe a stick-slip like collective mechanism of sliding in crystalline V2O5 at room temperature, that requires further exploration from theoretical prospective. We find that even a single layer of V2O5 on the surface of the coating is an effective lubricant at high temperatures, which is a vital piece of information for coating design.

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