Thermal rectification in three dimensional graphite nanocones

Graphite assembled by interatomic and Van der Waals (VdW) interactions exhibit numerous excellent thermal properties, which have a wide range of applications in the design of novel nano devices. In this work, the thermal transport in asymmetric graphite nanocones with different crystal faces of (001) and (100) is systematically investigated using non-equilibrium molecular dynamics simulations. It is found that the intensity interatomic and VdW interaction is namely the key factor in the heat conduction mech-anisms of (100) and (001) crystal faces nanocone graphite respectively, which resulted in the direction of heat flow tends reversal in the thermal diode. The major role in the improvement of the thermal rec-tification (TR) ratio of (001) plane graphite nanocones is the maximum mismatch rate (MMR) between the forward and backward heat flow in the high frequency region, and the TR rate of both (001) and (100) plane graphite nanocones reaches the peak in the aspect ratio of 0.6. Significantly, the related tem-perature of 300 K on the optimal TR rate of the case in (001) crystal face is benefit to the commercial promotion. Furthermore, feeble tensile and compressive strain can tremendously improve the TR rate for the graphite nanocones. The theoretical results of this study are conducive to the experimental design of the thermal management materials based on nano graphite of different crystal faces. (c) 2021 Elsevier Ltd. All rights reserved.

Automated summary

This study systematically investigates the thermal transport in asymmetric graphite nanocones with different crystal faces using non-equilibrium molecular dynamics simulations. The intensity of interatomic and VdW interactions is found to be a key factor in the heat conduction mechanisms of the nanocones, leading to thermal rectification effects at an aspect ratio of 0.6. Temperature of 300 K on the optimal TR rate of the (001) crystal face is beneficial for commercial applications.