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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 35: Poster Session II
CPP 35.55: Poster
Wednesday, March 29, 2023, 11:00–13:00, P1
Tribological Properties of Selected Vanadium Oxides Investigated with ReaxFF molecular dynamics — •Miljan Dašić1, 2, Ilia Ponomarev1, Tomaš Polcar1, and Paolo Nicolini1 — 1Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague, Technicka 2, Prague 6, 16627, Czech Republic — 2Scientific Computing Laboratory, Center for the Study of Complex Systems, Institute of Physics Belgrade, University of Belgrade, Pregrevica 118, 11080 Belgrade, Serbia
Providing effective lubrication at high temperatures/pressures and in oxidative environments is relevant for various industrial applications, such as turbomachinery and cutting tools. Promising solutions are oxidation-resistant hard coatings consisting of binary or ternary films (e.g., Cr−N, Ti−N, Cr−Al−N, Ti−Al−N) doped with vanadium. The amount of oxygen present in an oxidative environment can be varied, leading to different vanadium oxide stoichiometries. We investigated tribological performance of under-oxidized vanadium lubricants, selected based on available experiments. We conducted a ReaxFF molecular dynamics study on selected stoichiometries {V2O3, V3O5, V8O15, V9O17, VO2} at elevated temperatures {600, 800, 1000} [K] and pressures {1, 2, 3, 4} [GPa]. Our tribosystem consists of two rigid V2O5 layers, and a vanadium oxide in-between. At a fixed temperature, we did not notice significant changes of the friction coefficient with stoichiometry. All considered stoichiometries provide effective lubrication. Our study is relevant and interesting for the design of vanadium doped oxidation-resistant hard coatings.