Nitrogen doping and vacancy effects on the mechanical properties of graphene: A molecular dynamics study

Bohayra Mortazavi, Said Ahzi, Valérie Toniazzo, Yves Rémond

Research output: Contribution to journalArticle

50 Citations (Scopus)


In this Letter, we used classical Molecular Dynamics (MD) simulations to investigate the tensile behavior of graphene. The validity of the proposed MD architecture is verified by comparing the simulation results with the available experimental results. By performing uniaxial tension simulations, we studied the effects of strain rate, chirality, nanoribbons width and number of atomic planes on the mechanical properties of graphene. We particularly investigated the effects of doped nitrogen atoms and point vacancies concentrations on the Youngs modulus and tensile strength of graphene. By plotting the deformation process of graphene at various strain levels, the failure behavior is discussed.

Original languageEnglish
Pages (from-to)1146-1153
Number of pages8
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number12-13
Publication statusPublished - 27 Feb 2012
Externally publishedYes



  • Graphene
  • Mechanical properties
  • Molecular dynamics
  • Nitrogen doping
  • Vacancy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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