In this paper, the thermal properties of graphite under external pressure were systematically investigated based on first-principles calculations and Boltzmann transport equation (BTE). This method is relatively simple and general to any other crystals. It was found that a compressive pressure can significantly increase the interaction between the layers in graphite and increase the phonon group velocity, the phonon mean free paths, thus the cross-plane thermal conductivity decreases. The effects of pressure on the in-plane thermal conductivity are much weaker than those on the cross-plane value. Our results indicate that the thermal properties of graphite can be strongly modulated by pressure engineering. Moreover we extracted the phonon dispersion and phonon lifetime of graphite under or without external pressure. And changes in the density of states and the cumulative thermal conductivity under 12GPa pressure are analyzed by comparing with no pressure. Our investigation here provides a physical insight into the modulation and heat transfer mechanism of graphite theoretically, which can help the design of graphite-like materials in experiment and practical application.

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