Thermal conductivity and tensile response of defective graphene: A molecular dynamics study

In this study, effects of point vacancy, Stone–Wales and bivacancy defects on thermal conductivity and tensile response of single-layer graphene sheets are studied using classical molecular dynamics (MD) simulations. Using non-equilibrium molecular dynamics (NEMD) method, we found that thermal conductivity of graphene is considerably sensitive to existence of defects. It was observed that only 0.25% concentration of defects in graphene lead to significant reduction of graphene thermal conductivity by around 50%. By applying uniaxial tensile loading, we studied the deformation process of graphene. We found that elastic modulus, tensile strength and strain at failure of graphene decrease by increase of defects concentrations. Obtained results suggest that thermal conduction in graphene is much more vulnerable to defects in comparison with mechanical properties. Reported results by this work provide an overall viewpoint concerning the intensity of defects’ effects on the graphene thermal and mechanical response.