Thermal expansion coefficient of graphene using molecular dynamics simulation: A comparative study on potential functions

Eurotherm Seminar No 108 - Nanoscale and Microscale Heat Transfer V

Ghasemi, Hamid^1 ; Rajabpour, Ali^1,2

Mechanical Engineering Department, Imam Khomeini International University, Qazvin, Iran^1

School of Nano Science, Institute for Research in Fundamental Sciences (IPM), Iran^2

关键词: Comparative studies;    Graphene sheets;    Molecular dynamics simulations;    On potentials;    Out-of-plane vibrations;    Potential function;    Tersoff potential;    Thermal expansion coefficients;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/785/1/012006/pdf
DOI  :  10.1088/1742-6596/785/1/012006

来源: IOP

【 摘 要 】

In this paper, we studied the thermal expansion coefficient (TEC) of pristine graphene sheets (GSs) using molecular dynamics (MD) simulation. We validated our model with previous studies employing AIREBO potential function and repeated the same simulation with the optimized Tersoff potential function. We also discussed the differences of the results and the corresponding reasons: evaluating the negative TEC of graphene by measuring the C-C bond length and out-of-plane vibrations of the GS. We finally showed that the ripples and wrinkles are more represented over the GS during the simulation with the AIREBO potential function rather than the optimized Tersoff. Comparing the results of both potential functions; it is seen that the results obtained by AIREBO potential function are in better agreement with those reported by previous scholars.