Computational investigation of the lubrication behaviors of dioxides and disulfides of molybdenum and tungsten in vacuum
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Lamellar compounds such as the disulfides of molybdenum and tungsten are widely used as additives in lubricant oils or as solid lubricants in aerospace industries. The dioxides of these two transition metals have identical microstructures with those of the disulfides. The differences in the lubrication behaviors of disulfide and dioxides were investigated theoretically. Tungsten dioxide and molybdenum dioxide exhibit higher bond strengths at the interface and lower interlayer interactions than those of the disulfides which indicates their superlubricity. Furthermore, the topography of the electron density of the single layer nanostructure determined their sliding potential barrier; the dioxides showed a weaker electronic cloud distribution between the two neighboring oxygen atoms, which facilitated the oxygen atoms of the counterpart to go through. For commensurate friction, the dioxides exhibited nearly the same value of friction work, and same was the case for the disulfides. The lower positive value of friction work for the dioxides confirmed their improved lubricity than the disulfides and the higher mechanical strength of the bulk dioxides demonstrated that they are excellent solid lubricants in vacuum.
Keywordssolid lubricant superlubricity first-principles molecular dynamics disulfides dioxides
This work is supported by the National Nature Science Foundation of China (Nos. 51522510 and 51675513), the “Top Hundred Talents” Program of Chinese Academy of Sciences and the National Key Basic Research and Development (973) Program of China (2013CB632300) for financial support.
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