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arXiv · 1611.04161

Molecular dynamics simulation of melting of finite and inifinite size graphene

Lian Ming Huei·Tiem Leong Yoon·Yee Yeen Soon·Thong Leng Lim
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Abstract

We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in the LAMMPS package. In our simulations, the temperature of the systems under investigation are systematically heated up using two independent heating protocols so that the resultant melting temperatures from both schemes can be checked against each other for consistency. The melting temperature of infinite graphene sheet is obtained by following three independent computational experiments. In the first experiment, we simulate the melting of various finite size graphenes, and then determine the melting temperature of infinite graphene sheet as the temperature at which the finite graphenes asymptotically grow in size. In the second experiment, we simulate the melting of infinite single-wall carbon-nanotubes (SWCNTs) with different radius, and then determine the melting temperature of infinite graphene sheet as the temperature at which the radius of SWCNTs asymptotically grows in size. In the third experiment, we heat up an infinite graphene that is formed by constructing a rectangular supercell which is subjected to periodic boundary condition at it sides. Melting temperature for infinite graphene obtained based on the first approach yields $\sim$ 5799 K $\pm$ 22 K. The second approach yield $\sim$5302 K $\pm$ 36 K, whereas $\sim$5355 $\pm$ 140 K from the third. There is an apparent disparity between the results from the first experiment and that of the second and third experiments due to differences in the technical details in these MD simulations. We cautiously conclude that, based on the consistency of the data of the second and third experiments, that a free-standing infinite graphene sheet melts at the temperature of 5302 K $\pm$ 36 K, using AIREBO forcefield.

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Lian Ming Huei, Tiem Leong Yoon, Yee Yeen Soon, Thong Leng Lim. 2016-11-13. Molecular dynamics simulation of melting of finite and inifinite size graphene. https://arxiv.org/abs/1611.04161

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