Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations

Bohayra Mortazavi, Yves Rémond, Said Ahzi, Valérie Toniazzo

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

The mechanical response of few-layer graphene (FLG), consisting of 2-7 atomic planes and bulk graphite is investigated by means of molecular dynamics simulations. By performing uniaxial tension tests at room temperature, the effects of number of atomic planes and chirality angle on the stress-strain response and deformation behavior of FLG were studied using the Tersoff potential. It was observed that by increasing of the FLG number of layers, the increase of bonding strength between neighboring layers reduce the elastic modulus and ultimate strength. It was found that, while the chirality angle of FLG showed a significant effect on the elastic modulus and ultimate tensile strength of two and three graphene layers, it turns to be less significant when the numbers of layers are more than four. Finally, by plotting the deformation behavior, it was concluded that FLGs present brittle performance.

Original languageEnglish
Pages (from-to)298-302
Number of pages5
JournalComputational Materials Science
Volume53
Issue number1
DOIs
Publication statusPublished - Feb 2012
Externally publishedYes

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Chirality
Graphene
chirality
Molecular Dynamics Simulation
Molecular dynamics
graphene
molecular dynamics
Computer simulation
simulation
Elastic moduli
Elastic Modulus
modulus of elasticity
Angle
Tensile strength
plotting
Tensile Strength
tensile strength
graphite
room temperature

Keywords

  • Brittle
  • Chirality
  • Few-layer graphene
  • Molecular dynamics
  • Uniaxial tension

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

Cite this

Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations. / Mortazavi, Bohayra; Rémond, Yves; Ahzi, Said; Toniazzo, Valérie.

In: Computational Materials Science, Vol. 53, No. 1, 02.2012, p. 298-302.

Research output: Contribution to journalArticle

Mortazavi, Bohayra ; Rémond, Yves ; Ahzi, Said ; Toniazzo, Valérie. / Thickness and chirality effects on tensile behavior of few-layer graphene by molecular dynamics simulations. In: Computational Materials Science. 2012 ; Vol. 53, No. 1. pp. 298-302.
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