The Young's moduli of three types of carbon allotropes: a molecular mechanics model and a finite-element method

Proc Math Phys Eng Sci. 2016 Feb;472(2186):20150628. doi: 10.1098/rspa.2015.0628.

Abstract

The close-form expressions of the Young's moduli and the fracture stresses of cyclicgraphene, graphyne and supergraphene along their armchair and zigzag directions are derived based on a molecular mechanics model. Checking against present finite-element calculations of their Young's moduli shows that the explicit solutions are reasonable. The obtained analytical solutions should be of great help for understanding the mechanical properties of the graphene-like materials.

Keywords: Young's modulus; carbon allotropes; finite-element method; molecular mechanics model.