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.

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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 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.

Impact and interest:

8 citations in Scopus
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8 citations in Web of Science®

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142 since deposited on 31 Jul 2013
13 in the past twelve months

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ID Code: 61594
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: Graphene, Defects, Morphology, Molecular Dynamics Simulation
DOI: 10.4028/www.scientific.net/JNanoR.23.43
ISSN: 1662-5250
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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