Li, Xiaowei Zhang, Dekun Lee, Kwang-Ryeol 2024-01-19T14:31:00Z 2024-01-19T14:31:00Z 2021-09-05 2021-07 0927-0256 https://pubs.kist.re.kr/handle/201004/116826 Graphene (G) and its derivatives exhibit great potential as oil-based additives to enhance the anti-friction capacity of amorphous carbon (a-C) interface for industrial applications. However, due to the structural diversity of G derivatives and the limitation of experimental characterization, the difference of intrinsic G and its derivatives in improving the lubricity and the underlying tribochemical information is still unclear, leading to a lack of fundamental understanding of the friction mechanism. Here, we address these issues through the atomic-scale simulation and demonstrate that compared to the intrinsic G, its derivatives can further reduce the friction resistance at a-C surface, especially the chair-type graphane with the reduction of friction coefficient by 86%. Most importantly, the fundamental friction mechanism caused by G derivatives mainly attributes to the Ginduced cross-linking and cold welding of mated a-C surfaces, although it is also affected by the passivation of the friction interface and the hydrodynamic lubrication of base oil. These outcomes can guide the R&D of advanced a-C/lubricant synergy systems for technical applications. English ELSEVIER ORGANIC FRICTION MODIFIERS TRIBOLOGICAL PROPERTIES OXIDE SHEETS FILMS MECHANISM LUBRICATION CORROSION COATINGS WEAR DEPENDENCE Exploring the different roles of graphene and its derivatives as nano-additives at amorphous carbon surface through reactive molecular dynamics approach Article 10.1016/j.commatsci.2021.110499 1 COMPUTATIONAL MATERIALS SCIENCE, v.195 COMPUTATIONAL MATERIALS SCIENCE 195 scie scopus 000663149600003 Materials Science, Multidisciplinary Materials Science Article ORGANIC FRICTION MODIFIERS TRIBOLOGICAL PROPERTIES OXIDE SHEETS FILMS MECHANISM LUBRICATION CORROSION COATINGS WEAR DEPENDENCE Graphene derivative Amorphous carbon Lubricant additive Reactive molecular dynamics Friction mechanism