Molecular dynamics simulation of fracture strength and morphology of defective graphene

Wang, Mingchao, Yan, Cheng, Ma, Lin, & Hu, Ning (2012) Molecular dynamics simulation of fracture strength and morphology of defective graphene. In Tieu, Kiet (Ed.) Proceedings of the 15th International Conference on Advances in Materials and Processing Technologies, University of Wollongong, Wollongong, Australia, pp. 12318-12323.

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Abstract

Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possi-ble morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of gra-phene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.

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ID Code: 59412
Item Type: Conference Paper
Refereed: Yes
Keywords: graphene, defects, morphology, molecular dynamics simulation
Subjects: Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MATERIALS ENGINEERING (091200) > Composite and Hybrid Materials (091202)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanomaterials (100708)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2012 Please consult the authors
Deposited On: 26 Apr 2013 00:18
Last Modified: 11 Dec 2014 00:06

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