Molecular dynamics predictions of the influence of graphite stacking arrangement on the thermal conductivity tensor

- The thermal conductivity of graphite with different stacking arrangements is predicted.
- Simple hexagonal (AAA), Bernal (ABA), and Rhombohedral (ABC) stacking forms are considered.
- Molecular dynamics (MD) simulations with Green-Kubo relations are used.
- The edge effect on the intralayer thermal conductivity of graphite is investigated.
- The intralayer thermal conductivity values are predicted in the range of 450-800 W/m K.

The effect of stacking configuration on the phonon-based thermal conductivity of graphite is investigated using equilibrium molecular dynamics. Hexagonal (AAA), Bernal (ABA), and Rhombohedral (ABC) stacking forms are considered in a 5 × 5 nm domain. The intralayer thermal conductivity values are predicted to be 450-800 W/m K for both zigzag and armchair directions for different configurations, which are in agreement with previous results for graphite and few-layer graphene. The interlayer thermal conductivity values are calculated in the range of 9-55 W/m K. The intralayer thermal conductivity in the armchair direction appears to increase with increasing vertical alignment of carbon atoms in adjacent layers.

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