Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials

  • Khan A
  • Navid I
  • Noshin M
  • et al.
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Abstract

See, stats, and : https : / / www . researchgate . net / publication / 287805324 Equilibrium (MD) Simulation Graphene : A MD Article DOI : 10 . 3390 / electronics4041109 READS 34 6 , including : Asir Bangladesh 1 SEE Ishtiaque Bangladesh 1 SEE All - text , letting . Available : Asir Retrieved : 07 Abstract : The thermal conductivity of graphene nanoribbons (GNRs) has been investigated using equilibrium molecular dynamics (EMD) simulation based on Green - Kubo (GK) method to compare two interatomic potentials namely optimized Tersoff and 2nd generation Reactive Empirical Bond Order (REBO) . Our comparative study includes the estimation of thermal conductivity as a function of temperature , length and width of GNR for both the potentials . The thermal conductivity of graphene nanoribbon decreases with the increase of temperature . Quantum correction has been introduced for thermal conductivity as a function of temperature to include quantum effect below Debye temperature . Our results show that for temperatures up to Debye temperature , thermal conductivity increases , attains its peak and then falls off monotonically . Thermal conductivity is found to decrease with the increasing length for optimized Tersoff potential . However , thermal conductivity has been reported to increase with length using 2nd generation REBO potential for the GNRs of same size . Thermal conductivity , for the specified range of width , demonstrates an increasing trend with the increase of width for both the concerned potentials . In comparison with 2nd generation REBO potential , optimized Tersoff potential demonstrates a better modeling of thermal Electronics 2015 , 4 1110 conductivity as well as provides a more appropriate description of phonon thermal transport in graphene nanoribbon . Such comparative study would provide a good insight for the optimization of the thermal conductivity of graphene nanoribbons under diverse conditions .

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APA

Khan, A., Navid, I., Noshin, M., Uddin, H., Hossain, F., & Subrina, S. (2015). Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials. Electronics, 4(4), 1109–1124. https://doi.org/10.3390/electronics4041109

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