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MD Simulation of the Influence of Stacking Arrangement on Thermal and Elastic properties of Graphite

Damilola Akamo
The Bredesen Center, University of Tennessee

This page shows visualization of the Bernal configuration (ABA) of graphite.

The effect of stacking configuration on the thermal conductivity and mechanical properties of graphite is studied using molecular dynamics simulation. Hexagonal (AAA), Bernal (ABA), and Rhombohedral (ABC) stacking forms are considered in a 43 x 24 x 20 Angstrom simulation box with 6 or more layers of graphite. The intralayer thermal conductivity values are predicted to be 700-1930 W/m K for both zigzag and armchair directions for three configurations, which agree with previous experimental results for graphite. The interlayer thermal conductivity values are calculated in the range of 5-20 W/m K. From the calculations, it appears that the thermal conductivity of graphite is highest in the ABC arrangement followed by the ABA arrangement with the AAA arrangement being the least. This is because fewer atoms are vertically aligned with another layered atom above or below; hence lesser vertical alignment leads to higher thermal conductivity. Also, the elastic constants (Young's Modulus and Poisson's ratio) of the stacking arrangements of graphite under consideration were computed and similar results were obtained for all arrangements. This shows that the elastic properties are insensitive to the stacking arrangements or the number of graphene sheets in the graphite system.

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Color Legend:

  • Grey = Carbon


1.Khadem MH, Wemhoff AP. Molecular dynamics predictions of the influence of graphite stacking arrangement on the thermal conductivity tensor. Chem Phys Lett. 2013;574:78-82. doi:10.1016/j.cplett.2013.04.048

2.J.L. Tsai, J.-F. Tu. Characterizing mechanical properties of graphite using molecular dynamics simulation. Materials and Design 31 (2010).194-199.

posted: April 2020.
updated: April 2020.