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Research Article | Open Access

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

Jingyan NIAN1, Liwei CHEN2, Zhiguang GUO1,2( ), Weimin LIU1
 State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, Lanzhou 730000, China
 Hubei Collaborative Innovation Centre for Advanced Organic Chemical Materials and Ministry of Education Key Laboratory for the Green Preparation and Application of Functional Materials, Hubei University, Wuhan 430062, China
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Abstract

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.

Keywords

solid lubricantsuperlubricityfirst-principlesmolecular dynamicsdisulfidesdioxides

References

[1]
Grossiord C, Varlot K J, Martin M, Le Mogne T, Esnouf C, Inoue K. MoS2 single sheet lubrication by molybdenum dithiocarbamate. Tribol Int 31: 737-743 (1998)
Crossref Google Scholar
[2]
Martin J M, Grossiord C, Le Mogne T, Igarashi J. Transfer films and friction under boundary lubrication. Wear 245: 107-115 (2000)
Crossref Google Scholar
[3]
De Barros Bouchet M I, Martin J M, Le Mogne T, Bilas P, Vacher B, Yamada Y. Mechanisms of MoS2 formation by MoDTC in presence of ZnDTP: Effect of oxidative degradation. Wear 258: 16430-16450 (2005)
Crossref Google Scholar
[4]
Stefanov M, Enyashin A N, Heine T, Seifert G. Nanolubrication: How do MoS2-based nanostructures lubricate? J Phys Chem C 112: 17764-17767 (2008)
Crossref Google Scholar
[5]
Onodera T, Morita Y, Suzuki A, Koyama M, Tsuboi H, Hatakeyama N, Endou A, Takaba H, Kubo M, Fabrice D, Minfray C, Joly-Pottuz L, Martin J M., Miyamoto A. A computational chemistry study on friction of h-MoS2. Part I. Mechanism of single sheet lubrication. J Phys Chem B 113: 16526-16536 (2009)
Crossref Google Scholar
[6]
Onodera T, Morita Y, Nagumo R, Miura R, Suzuki A, Tsuboi H, Hatakeyama N, Endou A, Takaba H, Dassenoy F, Minfray C, Joly-Pottuz L, Kubo M, Martin J M, Miyamoto A. A computational chemistry study on friction of h-MoS2. Part II. Friction anisotropy. J Phys Chem B 114: 15832-15838 (2010)
Crossref Google Scholar
[7]
Wang C Q, Li H S, Zhang Y S, Sun Q, Jia Y. Effect of strain on atomic-scale friction in layered MoS2. Tribol Int 77: 211-217(2014)
Crossref Google Scholar
[8]
Levita G, Cavaleiro A, Molinari E, Polcar T, Righi MC. Sliding properties of MoS2 layers: Load and interlayer orientation effects. J Phys Chem C 118: 13809-13816 (2014)
Crossref Google Scholar
[9]
Cahangirov S, Ataca C, Topsakal M, Sahin H, Ciraci S. Frictional figures of merit for single layered nanostructures. Phys Rev Lett 108: 126103(2012)
Crossref Google Scholar
[10]
Prandtl L, Angew Z. A conceptual model to the kinetic theory of solid bodies. Math Mech 858: 1-19 (1928)
Google Scholar
[11]
Tomlinson G A. A molecular theory of friction. Philos Mag J Sci 7: 905-939 (1929)
Crossref Google Scholar
[12]
Mak K F, Lee C, Hone J, Shan J, Heinz T F, Atomically thin MoS2: A new direct-gap semiconductor. Phys Rev Lett 105: 136805 (2010)
Crossref Google Scholar
[13]
Wang Z, Zhao K, Li H, Liu Z, Shi Z, Lu J, Suenaga K, Joung S K, Okazaki T, Jin Z, Gu Z, Gao Z, Iijima S. Ultra-narrow WS2 nanoribbons encapsulated in carbon nanotubes. J Mater Chem 21: 171-180 (2011)
Crossref Google Scholar
[14]
Ataca C, Şahin H, Ciraci S. Stable single-layer MX2 transition-metal oxides and dichalcogenides in a honeycomb-like structure. J Phys Chem C 116: 8983-8999 (2012)
Crossref Google Scholar
[15]
Winkler B, Pickard C J, Segall M D, Milman V. Density functional study of charge ordering in Cs2Au(I)Au(III)Cl6 under pressure. Phys Rev B 63: 14103 (2001)
Crossref Google Scholar
[16]
Wu Z, Cohen R E. More accurate generalized gradient approximation for solids. Phys Rev B 73: 235116 (2006)
Crossref Google Scholar
[17]
Ceperley D M, Alder B J. Ground state of the electron gas by a stochastic method. Phys Rev Lett 45: 566-569 (1980)
Crossref Google Scholar
[18]
Perdew J P, Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B 23: 5048-5079 (1981)
Crossref Google Scholar
[19]
Zhong W, Tomanek D. First-principles theory of atomic-scale friction. Phys Rev Lett 64: 3054-3057 (1990)
Crossref Google Scholar
[20]
Girifalco L A, Hodak M. Van der Waals binding energies in graphitic structures. Phys Rev B 65: 125404 (2002)
Crossref Google Scholar
[21]
Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27: 1787 (2006)
Crossref Google Scholar
[22]
Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J. Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles. Phy Rev B 76: 054115 (2007)
Crossref Google Scholar
[23]
Rappe A K, Colwell K S, Casewit C J. Application of a universal force field to metal complexes. Inorg Chem 32: 3438-3450 (1993)
Crossref Google Scholar
[24]
Dag S, Ciraci S. Atomic scale study of superlow friction between hydrogenated diamond surfaces. Phys Rev B 70: 241401 (2004)
Crossref Google Scholar
Friction
Volume 5 Issue 1,
March 2017
Pages 23-31
DOI: 10.1007/s40544-016-0128-4
Cite this article:
NIAN J, CHEN L, GUO Z, et al. Computational investigation of the lubrication behaviors of dioxides and disulfides of molybdenum and tungsten in vacuum. Friction, 2017, 5(1): 23-31. https://doi.org/10.1007/s40544-016-0128-4

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Received: 18 September 2016
Revised: 02 November 2016
Accepted: 03 November 2016
Published: 07 March 2017
© The author(s) 2016

This article is published with open access at Springerlink.com

Open Access: The articles published in this journal are distributed under the terms of the Creative Commons Attribution 4.0 International License (http:// creativecommons.org/licenses/by/4.0/), 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.
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