Thermal transport across Cu-Metal-Carbon nanotube interfaces enhanced by effective interfacial interaction

X Wang and XL Wang and Z Wang and YL Guo and YP Wang, CHEMICAL PHYSICS, 542, 111019 (2021).

DOI: 10.1016/j.chemphys.2020.111019

Here, we explored the methods of introducing a metal additive to improve the interfacial thermal conductance (ITC) across the Cu-metal-carbon nanotube (Cu-M-CNT) interfaces and revealed the enhancement mechanisms by applying non-equilibrium molecular dynamics (NEMD) simulations. The computational results indicated that Co and Ti additive chemically absorbed on the CNT surface could effectively improve the ITC of Cu-M- CNT (M = Co/Ti) composite. In particular, the overlap of phonon density of states (PDOS) enhanced with the Co layers increases, but too strong interfacial interaction suppressed the phonon transmission. It was also found that the Ag and Au additive hurt the ITC because of Cu-M (M = Ag/Au) interface caused a strong phonon scattering. And as the Au atomic layers increase, the phonon scattering becomes more competitive with the intrinsic thermal conductivity of Au metal, which dominated the phonon transmission of the composites when Au additive less than three atomic layers.

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