Molecular dynamics study of graphene-coated reinforced tribomechanical properties: Hard versus soft substrates

• Published in: Computational materials science 2023-06, Vol.226, p.112209, Article 112209
• Main Authors: Zhou, Jiayuan, Lu, Yan, Wang, Chao, Feng, Donghui, Zhang, Hao, Li, Yangfan
• Format: Article
• Language: English
• Subjects: Contact deformation volume; Graphene coating; MD simulations; Tribological behavior
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2023.112209

[Display omitted] •Presenting an atomic-scale tribological visualization method to assess whether graphene coatings enhance the tribomechanical properties of substrates.•Atomic force and contact deformation analysis show that the evolution of friction behavior is due to graphene coatings overlaid on different substrates.•Graphene coatings on hard and soft substrates lead to different critical loads.•Enhanced toughness of soft substrates by multilayer graphene. As a two-dimensional material, graphene film is a good solid lubricant candidate for improving the tribomechanical performance of micro-and nano-electromechanical systems. Graphene has a significant impact on protecting the top layer of a substrate from wear and reducing friction. However, the frictional behavior has been found to vary when coating graphene onto different substrates. In the present study, using molecular dynamics (MD) simulations, graphene was deposited as a monolayer coating on the substrate sliding against the diamond tip, which revealed not only significant improvement in tribological behavior by reducing both friction and contact deformation volume, but also notably demonstrated the difference between hard and soft substrate coating with graphene. Under 58.5nN loading, the optimal antifriction effect of graphene coating on Au substrate was 94.2%, with a higher friction indicating a greater indentation depth and greater contact deformation. The contact deformation volume can be used as a standard to measure the surface friction of graphene. Unlike hard Si substrates, monolayer graphene coatings are prone to rupture at 200 nN loads. At low loads, the single graphene coating has the best anti-friction effect on the soft gold substrate, and at higher loads, the graphene on the hard silicon substrate is not prone to rupture, providing continuous and stable lubrication. The study also revealed a tunable toughening mechanism of graphene layers. The mechanism entails a reduction in the volume of substrate contact deformation with the progressive addition of graphene layers. This finding has the potential to enhance the tribological performance of the graphene-coated substrate.