Modeling Intrinsic Wrinkles in Graphene and Their Effects on the Mechanical Properties
WQ Zhu and Y Liu and XD Wei, JOM, 72, 3987-3992 (2020).
Intrinsic wrinkles (stably existing with or without external stresses applied) with a height ranging from several to tens of nanometers are commonly observed in graphene synthesized on non-ideally flat substrates using chemical vapor deposition techniques. However, such stable intrinsic wrinkles have not been successfully implemented in atomistic modeling, especially in terms of the wrinkle height, defective features, and their effects on the mechanical properties of the material. Here, we propose a "crack-and-patch" modeling approach to resemble the wrinkle formation procedure during the graphene growth on a non-ideal substrate. Wrinkles obtained through this method are stable and have features that agree with the experimental observations. Finally, we carry out the mechanical tests on the wrinkled graphene to examine their mechanical properties, such as effective elastic modulus and strength. The results suggest that wrinkles play a critical role in the mechanical degradation of graphene, because of the complex stress concentration near the ends of the wrinkle.
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