On the lubricity of transition metal dichalcogenides: an ab initio study
On the lubricity of transition metal dichalcogenides: an ab initio study
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.
5597-5607
Nicolini, Paolo
80726840-4adf-44ea-a1dd-a77f9cb1e72d
Irving, Benjamin J.
911d05f4-0e16-48d4-8d5b-a6a296b5cc66
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
7 May 2017
Nicolini, Paolo
80726840-4adf-44ea-a1dd-a77f9cb1e72d
Irving, Benjamin J.
911d05f4-0e16-48d4-8d5b-a6a296b5cc66
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Nicolini, Paolo, Irving, Benjamin J. and Polcar, Tomas
(2017)
On the lubricity of transition metal dichalcogenides: an ab initio study.
Nanoscale, 17, .
(doi:10.1039/c7nr00925a).
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.
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Accepted/In Press date: 5 April 2017
e-pub ahead of print date: 7 April 2017
Published date: 7 May 2017
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nCATS Group
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Local EPrints ID: 407981
URI: http://eprints.soton.ac.uk/id/eprint/407981
ISSN: 2040-3364
PURE UUID: 735dbd99-260e-43f6-995e-4799503d3126
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Date deposited: 06 May 2017 01:02
Last modified: 16 Mar 2024 05:18
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Author:
Paolo Nicolini
Author:
Benjamin J. Irving
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