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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