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On the lubricity of transition metal dichalcogenides: an ab initio study

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Abstract

Owing to specific characteristics engendered by their lamellar structures, transition metal dichalcogenides are posited as being some of the best dry lubricants available. Herein, we report a density functional investigation into the sliding properties and associated phenomena of these materials. Calculated potential energy and charge transfer profiles are used to highlight the dependence of shear strength on chemical composition and bilayer orientation (sliding direction). Furthermore, our calculations underscore the intrinsic relationship between incommensurate crystals and the oft-touted superlubric behaviour of molybdenum disulfide.

Graphical abstract: On the lubricity of transition metal dichalcogenides: an ab initio study

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Publication details

The article was received on 07 Feb 2017, accepted on 05 Apr 2017 and first published on 07 Apr 2017


Article type: Paper
DOI: 10.1039/C7NR00925A
Citation: Nanoscale, 2017, Advance Article
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    On the lubricity of transition metal dichalcogenides: an ab initio study

    B. J. Irving, P. Nicolini and T. Polcar, Nanoscale, 2017, Advance Article , DOI: 10.1039/C7NR00925A

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