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Non-Equilibrium Molecular Dynamics Study on the Thermal and Mechanical Properties of Graphene

In this study, the thermal conductivity and mechanical properties of Single-Layer Graphene (SLG) are studied using non-equilibrium molecular dynamics (NEMD) simulations. The carbon atoms bonding interactions are introduced using the optimized Tersoff potential proposed by Lindsay and Broido (Physical Review B, 2010, 82, p. 209903). We found that by increasing the length, the thermal conductivity of SLG increases. Thus the length independent thermal conductivity of SLG was obtained by extrapolation of the obtained results for the infinite length. In this way, the thermal conductivity of SLG is obtained to be around 3,000 ± 100 W/m-K which is in a fine agreement with the latest experimental results. Furthermore, by performing the uniaxial tension tests we studied the Young's modulus and Ultimate Tensile Strength (UTS) of SLG. We predicted the Young's and UTS of SLG to be around 985 and 155 GPa, respectively, which are in considerable agreement with the latest experimental results for free of defect SLG. Agreements with the experimental results verify the validity and accuracy of the molecular dynamics modelling architecture developed in this study.