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 MoS2to 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 MoS2layers 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.

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations / Nicolini, Paolo; Capozza, Rosario; Restuccia, Paolo; Polcar, Tomas. - In: ACS APPLIED MATERIALS & INTERFACES. - ISSN 1944-8244. - 10:10(2018), pp. 8937-8946.

Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations

CAPOZZA, Rosario;Restuccia, Paolo;
2018

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 MoS2to 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 MoS2layers 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.
20-feb-2018
10
10
8937
8946
Structural Ordering of Molybdenum Disulfide Studied via Reactive Molecular Dynamics Simulations / Nicolini, Paolo; Capozza, Rosario; Restuccia, Paolo; Polcar, Tomas. - In: ACS APPLIED MATERIALS & INTERFACES. - ISSN 1944-8244. - 10:10(2018), pp. 8937-8946.
Nicolini, Paolo; Capozza, Rosario; Restuccia, Paolo; Polcar, Tomas
File in questo prodotto:
File Dimensione Formato  
acsami.7b17960(1).pdf

non disponibili

Tipologia: Versione dell'editore (versione pubblicata)
Dimensione 4.09 MB
Formato Adobe PDF
4.09 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/1167640
Citazioni
  • ???jsp.display-item.citation.pmc??? 3
  • Scopus 24
  • ???jsp.display-item.citation.isi??? 26
social impact