The multilayer materials in aerospace applications generally subject to thermal shock, which may significantly affect the interfacial thermal resistance (ITR) and cause serious overheating issues. Therefore, understanding the interfacial thermal transport under temperature shock is essential for effective thermal management in aerospace devices. In the present study, the variation in ITR within the diamond/Cu/carbon nanotube tri-layer after thermal cycles was investigated through non-equilibrium molecular dynamics (NEMD) simulations. We conducted four groups of investigations, exploring the impact of maximum cycle temperature, heating/cooling rates, number of cycles, and interfacial structure on ITR. The results demonstrate that while the matching degree of phonon density of states remains almost constant, the ITR varies significantly among all groups. The structural deformations and changes in lattice type can be observed in the Cu layer. Based on these findings, we proposed an “atomic distribution method” to elucidate the mechanism behind ITR variation, which was verified as applicable and precise. Additionally, the thermal rectification results demonstrate the significant effect of interfacial structure on the rectification coefficient, indicating that interfacial transport and lattice thermal conduction deserve more in-depth study in the future. This work provides a novel perspective on understanding thermal transport across the irregular and complex interfaces, which is significant for the thermal management in aerospace field.
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