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Paper   IPM / Nano-Sciences / 14665
School of Nano Science
  Title:   Thermal expansion coefficient of graphene using molecular dynamics simulation: A comparative study on potential functions
1.  Hamid Ghasemi
2.  Ali Rajabpour
  Status:   Published
  Journal: J. Phys.: Conf. Series
  Vol.:  785
  Year:  2017
  Pages:   012006 -1
  Publisher(s):   Published under licence by IOP Publishing Ltd
  Supported by:  IPM
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.

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