Molecular dynamics simulation of fracture strength and morphology of defective graphene
Wang, Mingchao, Yan, Cheng, Galpaya, Dilini, Lai, Zheng Bo, Ma, Lin, Hu, Ning, Yuan, Qiang, Bai, Ruixiang, & Zhou, Limin (2013) Molecular dynamics simulation of fracture strength and morphology of defective graphene. Journal of Nano Research, 23, pp. 43-49.
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 possible 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 graphene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.
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|Item Type:||Journal Article|
|Keywords:||Graphene, Defects, Morphology, Molecular Dynamics Simulation|
|Subjects:||Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MATERIALS ENGINEERING (091200) > Functional Materials (091205)
Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MECHANICAL ENGINEERING (091300) > Numerical Modelling and Mechanical Characterisation (091307)
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2013 Trans Tech Publications|
|Deposited On:||31 Jul 2013 22:34|
|Last Modified:||15 Jan 2014 05:15|
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