, Volume 5, Issue 1, pp 23–31 | Cite as

Computational investigation of the lubrication behaviors of dioxides and disulfides of molybdenum and tungsten in vacuum

  • Jingyan Nian
  • Liwei Chen
  • Zhiguang Guo
  • Weimin Liu
Open Access
Research Article


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.


solid 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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Open Access: The articles published in this journal are distributed under the terms of the Creative Commons Attribution 4.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

Authors and Affiliations

  • Jingyan Nian
    • 1
  • Liwei Chen
    • 2
  • Zhiguang Guo
    • 1
    • 2
  • Weimin Liu
    • 1
  1. 1.State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical PhysicsChinese Academy of SciencesLanzhouChina
  2. 2.Hubei Collaborative Innovation Centre for Advanced Organic Chemical Materials and Ministry of Education Key Laboratory for the Green Preparation and Application of Functional MaterialsHubei UniversityWuhanChina

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