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• W3011405510 endingPage "146040" @default.
• W3011405510 startingPage "146040" @default.
• W3011405510 abstract "In this research work, first-principles calculation method is performed to investigate the effects of atomic doping in graphene on the graphene/Al interface bonding properties. It is found that the bonding strength of Al(1 1 1)/perfect graphene/Al(1 1 1) interface is extremely weak (only 0.063 J/m2) due to the limited charge redistribution on the interface. The atomic doping (including N-doping, B-doping and B-N co-doping) in graphene could obviously enhance the Al(1 1 1)/graphene/Al(1 1 1) interface bonding strength with more than ten times, the improvement effect increases with the enhancement of doping concentration and the N-B co-doping in graphene has the best improvement effect at the same doping concentration. The reason why the N-doping or B-doping in graphene could obviously enhance the interface bonding strength is that the doped atom could cause the pronounced hybridization between a more delocalized Al-3p states and the 2p states of both the doped atoms and their neighboring C atoms. For the N-B co-doping case, more specifically, the strong interaction between the doped-N and doped-B atoms could weaken the interactions of their neighboring C atoms, resulting in the further enhancement of interaction between interfacial Al atoms and C atoms neighboring the doped atom. This study could provide an efficient way of modifying the graphene/Al interface to improve the mechanical properties of graphene/Al composites." @default.
• W3011405510 created "2020-03-23" @default.
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• W3011405510 date "2020-07-01" @default.
• W3011405510 modified "2023-10-15" @default.
• W3011405510 title "First-principles prediction of enhancing graphene/Al interface bonding strength by graphene doping strategy" @default.
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• W3011405510 doi "https://doi.org/10.1016/j.apsusc.2020.146040" @default.
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