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Structural ordering of Molybdenum disulfide studied via reactive molecular dynamics simulations

Structural ordering of Molybdenum disulfide studied via reactive molecular dynamics simulations
Structural ordering of Molybdenum disulfide studied via reactive molecular dynamics simulations
Molybdenum disulfide (MoS2) is a well-known and effective lubricant that provides extremely low values of coefficient of friction. It is known that the sliding process may induce structural transformations of amorphous or disordered MoS2 to the crystalline phase with basal planes oriented parallel to the sliding direction, which is optimal for reducing friction. However, the key reaction parameters and conditions promoting this structural transformation are still largely unknown. We investigate, by employing reactive molecular dynamics simulations, the formation of MoS2 layers from an amorphous phase as a function of temperature, initial sample density, and sliding velocity. We show that the formation of ordered crystalline structures can be explained in the framework of classical nucleation theory as it predicts the conditions for their nucleation and growth. These results may have important implications in the fields of coating and thin-film deposition, tribology, and in all technological applications where a fast and effective structural transition to an ordered phase is needed.
molybdenum disulfide, ordering process, crystal formation, molecular dynamics simulations, classical nucleation theory
1944-8244
8937-8946
Nicolini, Paolo
80726840-4adf-44ea-a1dd-a77f9cb1e72d
Capozza, Rosario
5a913d76-507c-47d0-89b1-851fe1a29d80
Restuccia, Paolo
b81cdf68-8172-4ff6-a296-94b20c3477e5
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Nicolini, Paolo
80726840-4adf-44ea-a1dd-a77f9cb1e72d
Capozza, Rosario
5a913d76-507c-47d0-89b1-851fe1a29d80
Restuccia, Paolo
b81cdf68-8172-4ff6-a296-94b20c3477e5
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2

Nicolini, Paolo, Capozza, Rosario, Restuccia, Paolo and Polcar, Tomas (2018) Structural ordering of Molybdenum disulfide studied via reactive molecular dynamics simulations. ACS Applied Materials & Interfaces, 10 (10), 8937-8946. (doi:10.1021/acsami.7b17960).

Record type: Article

Abstract

Molybdenum disulfide (MoS2) is a well-known and effective lubricant that provides extremely low values of coefficient of friction. It is known that the sliding process may induce structural transformations of amorphous or disordered MoS2 to the crystalline phase with basal planes oriented parallel to the sliding direction, which is optimal for reducing friction. However, the key reaction parameters and conditions promoting this structural transformation are still largely unknown. We investigate, by employing reactive molecular dynamics simulations, the formation of MoS2 layers from an amorphous phase as a function of temperature, initial sample density, and sliding velocity. We show that the formation of ordered crystalline structures can be explained in the framework of classical nucleation theory as it predicts the conditions for their nucleation and growth. These results may have important implications in the fields of coating and thin-film deposition, tribology, and in all technological applications where a fast and effective structural transition to an ordered phase is needed.

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Accepted/In Press date: 20 February 2018
e-pub ahead of print date: 20 February 2018
Published date: 14 March 2018
Keywords: molybdenum disulfide, ordering process, crystal formation, molecular dynamics simulations, classical nucleation theory

Identifiers

Local EPrints ID: 418556
URI: http://eprints.soton.ac.uk/id/eprint/418556
ISSN: 1944-8244
PURE UUID: 82bc782a-88bd-43ce-b3ee-6d92065157c5
ORCID for Tomas Polcar: ORCID iD orcid.org/0000-0002-0863-6287

Catalogue record

Date deposited: 12 Mar 2018 17:30
Last modified: 26 Nov 2021 06:44

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Contributors

Author: Paolo Nicolini
Author: Rosario Capozza
Author: Paolo Restuccia
Author: Tomas Polcar ORCID iD

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