Molecular dynamics simulation of fracture strength and morphology of defective graphene

Mingchao Wang, Cheng Yan, Dilini Galpaya, Zheng Bo Lai, Lin Ma, Ning Hu, Qiang Yuan, Ruixiang Bai, Li Min Zhou

Research output: Journal article publicationJournal articleAcademic researchpeer-review


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.
Original languageEnglish
Pages (from-to)181-187
Number of pages7
JournalJournal of Nano Research
Publication statusPublished - 6 Nov 2013


  • Defects
  • Graphene
  • Molecular dynamics simulation
  • Morphology

ASJC Scopus subject areas

  • General Materials Science
  • General Physics and Astronomy


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