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

Mortazavi B, Cuniberti G, Rabczuk T (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Computational Materials Science Elsevier

Book Volume: 99

Pages Range: 285-289

DOI: 10.1016/j.commatsci.2014.12.036

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.

Involved external institutions

Bauhaus-Universität Weimar DE Germany (DE) Technische Universität Dresden DE Germany (DE)

How to cite

APA:

Mortazavi, B., Cuniberti, G., & Rabczuk, T. (2015). Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study. Computational Materials Science, 99, 285-289. https://dx.doi.org/10.1016/j.commatsci.2014.12.036

MLA:

Mortazavi, Bohayra, Gianaurelio (Giovanni) Cuniberti, and Timon Rabczuk. "Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study." Computational Materials Science 99 (2015): 285-289.

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