Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study

Bohayra Mortazavi, Gianaurelio Cuniberti, Timon Rabczuk

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

Graphitic carbon nitride (g-C3N4) nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties. Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used classical molecular dynamics simulations to explore the thermal conductivity and mechanical response of two main structures of single-layer triazine-based g-C3N4 films. By performing uniaxial tensile modeling, we found remarkable elastic modulus of 320 and 210 GPa for two different structures of g-C3N4 sheets. Using equilibrium molecular dynamics simulations, the thermal conductivity of free-standing g-C3N4 structures were also predicted to be around 7.6 W/mK and 3.5 W/mK. Our study suggests the g-C3N4 films as exciting candidate for reinforcement of polymeric materials mechanical properties.

Original languageEnglish
Pages (from-to)285-289
Number of pages5
JournalComputational Materials Science
Volume99
DOIs
Publication statusPublished - 2015 Jan 1
Externally publishedYes

Fingerprint

carbon nitrides
Nitrides
Carbon nitride
Thermal Conductivity
Molecular Dynamics
Mechanical Properties
Molecular dynamics
Thermal conductivity
Carbon
thermal conductivity
mechanical properties
molecular dynamics
Mechanical properties
conductivity
Triazines
Molecular Dynamics Simulation
Nanosheets
Computer simulation
reinforcement
modulus of elasticity

Keywords

  • Carbon nitride
  • Mechanical
  • Molecular dynamics
  • Thermal conductivity

ASJC Scopus subject areas

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

Cite this

Mechanical properties and thermal conductivity of graphitic carbon nitride : A molecular dynamics study. / Mortazavi, Bohayra; Cuniberti, Gianaurelio; Rabczuk, Timon.

In: Computational Materials Science, Vol. 99, 01.01.2015, p. 285-289.

Research output: Contribution to journalArticle

Mortazavi, Bohayra ; Cuniberti, Gianaurelio ; Rabczuk, Timon. / Mechanical properties and thermal conductivity of graphitic carbon nitride : A molecular dynamics study. In: Computational Materials Science. 2015 ; Vol. 99. pp. 285-289.
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