Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations

A. H.N. Shirazi, R. Abadi, M. Izadifar, N. Alajlan, T. Rabczuk

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The purpose of this study is to investigate the mechanical properties of a new two-dimensional graphene like material, crystalline carbon nitride with the stoichiometry of C3N. The extraordinary properties of C3N make it an outstanding candidate for a wide variety of applications. In this work, the mechanical properties of C3N nanosheets have been studied not only in the defect-free form, but also with critical defects such as line cracks and notches using molecular dynamics simulations. Different crack lengths and notch diameters were considered to predict the mechanical response at different temperatures under the uniaxial tensile loading. Our simulation results show that larger cracks and notches reduce the strength of the nanosheets. Moreover, it was shown the temperature rise has a weakening effect on the tensile strength of C3N. Our study can provide useful information with respect to the thermo-mechanical properties of pristine and defective graphene like C3N 2D material.

Original languageEnglish
Pages (from-to)316-321
Number of pages6
JournalComputational Materials Science
Volume147
DOIs
Publication statusPublished - 2018 May 1

Fingerprint

Nanosheets
Notch
notches
Molecular Dynamics Simulation
Mechanical Properties
Molecular dynamics
Crack
Graphite
cracks
Graphene
mechanical properties
molecular dynamics
Cracks
Mechanical properties
graphene
Computer simulation
Defects
Stoichiometry
carbon nitrides
Nitrides

Keywords

  • C3N
  • Cracks
  • Defects
  • Molecular dynamics
  • Nanosheet

ASJC Scopus subject areas

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

Cite this

Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations. / Shirazi, A. H.N.; Abadi, R.; Izadifar, M.; Alajlan, N.; Rabczuk, T.

In: Computational Materials Science, Vol. 147, 01.05.2018, p. 316-321.

Research output: Contribution to journalArticle

Shirazi, A. H.N. ; Abadi, R. ; Izadifar, M. ; Alajlan, N. ; Rabczuk, T. / Mechanical responses of pristine and defective C3N nanosheets studied by molecular dynamics simulations. In: Computational Materials Science. 2018 ; Vol. 147. pp. 316-321.
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