The Flexible Lubrication Performance of Graphene Used in Diamond Interface as a Solid Lubricant: First-Principles Calculations

Wang, Jianjun; Li, Lin; Yang, Wentao; Li, Meng; Guo, Peng; Zhao, Bin; Yang, Lun; Fang, Lili; Sun, Bin; Jia, Yu

doi:10.3390/nano9121784

Cited by 5 publications

(5 citation statements)

References 49 publications

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“…The same collective also elucidated the atomistic mechanism behind the experimentally observed low friction of these all-carbon lubricants [110]. The low friction at the GN-diamond interface was also proposed by DFT calculations [99] and by molecular dynamics simulations [111]. The theoretical studies suggested that the best lubricity is attained when the GN slides along its armchair direction.…”

Section: Friction Tribology and Mechanical Propertiesmentioning

confidence: 64%

“…The rather weak interaction between the two nanocarbon allotropes determines the unique mechanical performance of these hybrid materials thanks to sliding-induced graphitization and passivation of dangling bonds [99]. Thus, the interface is responsible for the GN-diamond heterostructures' outstanding lubrication and mechanical properties; this topic will be discussed in the first part of this section.…”

Section: Graphene-diamond Interfaces and Heterojunctionsmentioning

confidence: 98%

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Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Vejpravová

2021

Nanomaterials

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Carbon nanomaterials with a different character of the chemical bond—graphene (sp2) and nanodiamond (sp3)—are the building bricks for a new class of all-carbon hybrid nanomaterials, where the two different carbon networks with sp3 and sp2 hybridization coexist, interacting and even transforming into one another. The extraordinary physiochemical properties defined by the unique electronic band structure of the two border nanoallotropes ensure the immense application potential and versatility of these all-carbon nanomaterials. The review summarizes the status quo of sp2 – sp3 nanomaterials, including graphene/graphene-oxide—nanodiamond composites and hybrids, graphene/graphene-oxide—diamond heterojunctions, and other sp2–sp3 nanocarbon hybrids for sensing, electronic, and other emergent applications. Novel sp2–sp3 transitional nanocarbon phases and architectures are also discussed. Furthermore, the two-way sp2 (graphene) to sp3 (diamond surface and nanodiamond) transformations at the nanoscale, essential for innovative fabrication, and stability and chemical reactivity assessment are discussed based on extensive theoretical, computational and experimental studies.

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Section: Friction Tribology and Mechanical Propertiesmentioning

confidence: 64%

Section: Graphene-diamond Interfaces and Heterojunctionsmentioning

confidence: 98%

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Vejpravová

2021

Nanomaterials

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“…An alternative for friction reduction at the interface of sp 3 -bonded carbon was suggested by the DFT study conducted by Wang et al [96]. A graphene layer inserted between two carbon surfaces was compared to the same surface but with hydrogen passivation instead.…”

Section: Lubricantsmentioning

confidence: 99%

Tribology at the atomic scale with density functional theory

Üstünel

Toffoli

2022

Electron. Struct.

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Understanding the quantum mechanical origins of friction forces has become increasingly important in the past decades with the advent of nanotechnology. At the nanometer scale, the universal Amontons-Coulomb laws cease to be valid and each interface requires individual scrutiny. Furthermore, measurements required to understand friction at the atomic scale are riddled with artificial factors such as the properties of the friction force microscope, effect of the environment, and the type of the substrate. It therefore proves difficult to isolate the actual behavior of interfaces from these effects. Electronic structure methods are an indispensible tool in understanding the details of interfaces, their interactions with lubricants, the environment and the support. In particular, density functional theory (DFT) has given large contributions to the field through accurate calculations of important properties such as the potential energy surfaces, shear strengths, adsorption of lubricant materials and the effect of the substrate. Although unable to tackle velocity- or temperature-dependent properties for which classical molecular dynamics is employed, DFT provides an affordable yet accurate means of understanding the quantum mechanical origins of the tribological behavior of interfaces in a parameter-free manner. This review attempts to give an overview of the ever-increasing literature on the use of DFT in the field of tribology. We start by summarizing the rich history of theoretical work on dry friction. We then identify the figures-of-merit which can be calculated using DFT. We follow by a summary of bulk interfaces and how to reduce friction via passivation and lubricants. The following section, namely friction involving two-dimensional materials is the focus of our review since these materials have gained increasing traction in the field thanks to the advanced manifacturing and manipulation techniques developed. Our review concludes with a brief touch on other interesting examples from DFT tribology literature such as rolling friction and the effect of photoexcitation in tribology.

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“…Therefore, it is necessary to understand the friction properties of diamane for its application in MEMS/NEMS. After inheriting excellent lubricant properties of its bulk graphite, graphene has been considered as one of the most promising nanoscale lubricating materials [ 2 , 22 ], which can be used as an excellent coating lubricant to reduce interface friction and wear [ 23 , 24 ]. Diamond single crystal (DSC) film also has low friction and high wear resistance properties [ 25 ], which can be understand by the mechanisms of the sliding-induced graphitization [ 26 , 27 ] and passivation of dangling bonds [ 28 , 29 ].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Nanofriction Properties of Diamane: The Thinnest Diamond Film

Wang

et al. 2022

Nanomaterials

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Diamane, the thinnest sp3-hybridized diamond film, has attracted great interest due to its excellent mechanical, electronic, and thermal properties inherited from both graphene and diamond. In this study, the friction properties of surface hydrogenated and fluorinated diamane (H- and F-diamane) are investigated with dispersion-corrected density functional theory (DFT) calculations for the first time. Our calculations show that the F-diamane exhibits approximately equal friction to graphene, despite the presence of morphological corrugation induced by sp3 hybridization. Comparative studies have found that the coefficient of friction of H-diamane is about twice that of F-diamane, although they have the same surface geometric folds. These results are attributed to the packed charge surface of F-diamane, which can not only effectively shield carbon interactions from two contacting films, but also provide strong electron–electron repulsive interaction, resulting in a large interlayer distance and a small wrinkle of potential energy at the interface. The interesting results obtained in this study have enriched our understanding of the tribological properties of diamane, and are the tribological basis for the design and application of diamane in nanodevices.

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The Flexible Lubrication Performance of Graphene Used in Diamond Interface as a Solid Lubricant: First-Principles Calculations

Cited by 5 publications

References 49 publications

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Mixed sp2–sp3 Nanocarbon Materials: A Status Quo Review

Tribology at the atomic scale with density functional theory

First-Principles Study on the Nanofriction Properties of Diamane: The Thinnest Diamond Film

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