A study on the thermal resistance over metal-carbon nanotube interface by molecular dynamics simulation

The interfacial thermal resistance between adjacent parts is important in the thermal management of micro/nano-scale systems. In this paper, the temperature difference and heat flow methods are adopted to study the interfacial thermal resistance between the smooth surface of metal and the end of carbon nanotube (CNT) by molecular dynamics simulation. The effects of metal type, CNT diameter, and mean interfacial temperature on the interfacial thermal resistance are studied in detail, with the temperature and heat flow conditions applied to the two metal atom groups of a dumbbell-shaped metal-CNT-metal model. For a certain metal type, the diameter and temperature dependences of the interfacial thermal resistance obtained from both the temperature difference and heat flow methods are consistent, the interfacial thermal resistance decreases with increase of CNT diameter exponentially, and the thermal rectification occurs due to different interfacial temperatures. The thermal transfer mechanism at the metal-CNT interface is quantitatively analyzed by calculating the overlap area of the normalized vibrational density of states. The results of this paper will provide in-depth theoretical insights into the heat transfer enhancement at nano-scale interface.