Tribological properties of V2O5 studied via reactive molecular dynamics simulations

Ponomarev, I., Polcar, T. and Nicolini, P. (2020) Tribological properties of V₂O₅ studied via reactive molecular dynamics simulations. Tribology International, 154, [106750]. (doi:10.1016/j.triboint.2020.106750).

Record type: Article

Abstract

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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Accepted/In Press date: 27 October 2020

e-pub ahead of print date: 29 October 2020

Published date: 6 November 2020

Additional Information: Funding Information: The authors highly acknowledge the financial support of the Austrian Science Fund (FWF): I 4059-N36 and the Czech Science Foundation, project 19?29679 L. This work was supported by The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project ?IT4Innovations National Supercomputing Center?LM2015070?. We acknowledge PRACE for granting us access to the DECI resource Eagle based in Poland at PSNC with support from the PRACE aisbl. The use of Ovito [43] and Vesta [44] software is also acknowledged.

Keywords: Lubrication, Molecular dynamics, ReaxFF, Sliding mechanism, Vanadium pentoxide