A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere

Abstract Amorphous carbon (a-C) films are characterized by extraordinary chemical inertness and unique thermophysical properties that are critical to applications requiring oxidation-resistant, low-friction, and durable overcoats. However, the increasing demands for ultrathin (a few nanometers thick...

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Autores principales:	Shengxi Wang, Kyriakos Komvopoulos
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ae70a6dfe9b94ad1a3ce018277b25d6a
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spelling	oai:doaj.org-article:ae70a6dfe9b94ad1a3ce018277b25d6a2021-12-02T12:11:40ZA molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere10.1038/s41598-021-81659-w2045-2322https://doaj.org/article/ae70a6dfe9b94ad1a3ce018277b25d6a2021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-81659-whttps://doaj.org/toc/2045-2322Abstract Amorphous carbon (a-C) films are characterized by extraordinary chemical inertness and unique thermophysical properties that are critical to applications requiring oxidation-resistant, low-friction, and durable overcoats. However, the increasing demands for ultrathin (a few nanometers thick) a-C films in various emerging technologies, such as computer storage devices, microelectronics, microdynamic systems, and photonics, make experimental evaluation of the structural stability and tribomechanical properties at the atomic level cumbersome and expensive. Consequently, the central objective of this study was to develop comprehensive MD models that can provide insight into the oxidation behavior and friction characteristics of ultrathin a-C films exhibiting layered through-thickness structure. MD simulations were performed for a-C films characterized by relatively low and high sp 3 contents subjected to energetic oxygen atom bombardment or undergoing normal and sliding contact against each other in vacuum and oxygen atmosphere. The effect of energetic oxygen atoms on the oxidation behavior of a-C films, the dependence of contact deformation and surface attractive forces (adhesion) on surface interference, and the evolution of friction and structural changes (rehybridization) in the former a-C films during sliding are interpreted in the context of simulations performed in vacuum and oxidizing environments. The present study provides insight into the oxidation mechanism and friction behavior of ultrathin a-C films and introduces a computational framework for performing oxidation/tribo-oxidation MD simulations that can guide experimental investigations.Shengxi WangKyriakos KomvopoulosNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Shengxi Wang Kyriakos Komvopoulos A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
description	Abstract Amorphous carbon (a-C) films are characterized by extraordinary chemical inertness and unique thermophysical properties that are critical to applications requiring oxidation-resistant, low-friction, and durable overcoats. However, the increasing demands for ultrathin (a few nanometers thick) a-C films in various emerging technologies, such as computer storage devices, microelectronics, microdynamic systems, and photonics, make experimental evaluation of the structural stability and tribomechanical properties at the atomic level cumbersome and expensive. Consequently, the central objective of this study was to develop comprehensive MD models that can provide insight into the oxidation behavior and friction characteristics of ultrathin a-C films exhibiting layered through-thickness structure. MD simulations were performed for a-C films characterized by relatively low and high sp 3 contents subjected to energetic oxygen atom bombardment or undergoing normal and sliding contact against each other in vacuum and oxygen atmosphere. The effect of energetic oxygen atoms on the oxidation behavior of a-C films, the dependence of contact deformation and surface attractive forces (adhesion) on surface interference, and the evolution of friction and structural changes (rehybridization) in the former a-C films during sliding are interpreted in the context of simulations performed in vacuum and oxidizing environments. The present study provides insight into the oxidation mechanism and friction behavior of ultrathin a-C films and introduces a computational framework for performing oxidation/tribo-oxidation MD simulations that can guide experimental investigations.
format	article
author	Shengxi Wang Kyriakos Komvopoulos
author_facet	Shengxi Wang Kyriakos Komvopoulos
author_sort	Shengxi Wang
title	A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
title_short	A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
title_full	A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
title_fullStr	A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
title_full_unstemmed	A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
title_sort	molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/ae70a6dfe9b94ad1a3ce018277b25d6a
work_keys_str_mv	AT shengxiwang amoleculardynamicsstudyoftheoxidationmechanismnanostructureevolutionandfrictioncharacteristicsofultrathinamorphouscarbonfilmsinvacuumandoxygenatmosphere AT kyriakoskomvopoulos amoleculardynamicsstudyoftheoxidationmechanismnanostructureevolutionandfrictioncharacteristicsofultrathinamorphouscarbonfilmsinvacuumandoxygenatmosphere AT shengxiwang moleculardynamicsstudyoftheoxidationmechanismnanostructureevolutionandfrictioncharacteristicsofultrathinamorphouscarbonfilmsinvacuumandoxygenatmosphere AT kyriakoskomvopoulos moleculardynamicsstudyoftheoxidationmechanismnanostructureevolutionandfrictioncharacteristicsofultrathinamorphouscarbonfilmsinvacuumandoxygenatmosphere
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A molecular dynamics study of the oxidation mechanism, nanostructure evolution, and friction characteristics of ultrathin amorphous carbon films in vacuum and oxygen atmosphere

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