Investigation of the effects of nitrogen doping within different sites of Stone-Wales defects on the mechanical properties of graphene by using a molecular dynamics simulation method

AE Senturk and AS Oktem and AES Konukman, JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY, 34, 69-78 (2019).

DOI: 10.17341/gazimmfd.416462

In this study, the effect of nitrogen (N) doping within four different regions of the Stone-Wales (SW) defect on the mechanical properties (Young's modulus, tensile strength and failure strain) of a 9.73 x 6.76 nm size graphene was examined by using the molecular dynamic (MD) simulations method. Various concentrations of the SW defect, and N doping were dealt with separately and their effects on the mechanical properties of graphene were investigated. As a result of these investigations, it was determined that the values of graphene's Young's modulus, tensile strength and failure strain decreased gradually as concentrations of SW defect and N doping increased. However, it was observed that N doping was less effective on graphene's Young's modulus than the SW defect. Within the four different N doping sites in the SW defect at different concentrations, it was observed that N doping in the center site of the SW defect (1st and 2nd sites) had a higher Young's modulus, tensile strength and failure strain than that at the edge of the SW effect (3rd and 4th sites). In addition, it was found that up to concentrations of 2.5% N and 5% SW, N doping in the 1st site within the SW defect further improved the mechanical properties compared to random N doping and the SW defect.

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