碳纳米管间碘链负载量和分布的导热强化探究

Enhancement of the Amount and Distribution of Iodine Chains Loading interfacial of Carbon Nanotubes

碳纳米管间界面热阻导致了组装材料的十分低的热导率,极大阻碍了碳纳米管的应用。管间负载碘链可以有效改善界面热输运,并已经通过实验得到证实,但是管间碘链的强化导热的热物理机制,缺乏深入的探究。界面热输运提高的最大化的碘链负载方式,以及碘链引入带来的异质原子散射效应,亟待进一步的探究。因此本工作采用分子动力学模拟,计算了不同管间负载量的碘链,并比较了两种初始分布的碳管热导,通过声子态密度和声子重叠能进一步分析其作用机制,讨论了引入的管间碘链带来的对热输运的强化作用。

The thermal resistance of the interface between carbon nanotubes results in a very low thermal conductivity of the assembled material, which greatly hinders the application of carbon nanotubes. The loading of iodine chains between tubes can effectively improve the interface heat transport, which has been confirmed by experiments, but the thermophysical mechanism of the enhanced heat conduction of the iodine chains between tubes is lack of in-depth exploration. The maximum iodine chain loading method that improves the interface heat transport and the scattering effect of heteroatoms caused by the iodine chain need to be further explored. Therefore, this work uses molecular dynamics simulation to calculate the iodine chain of different loading cases, and compares the thermal conductance of the two initial distributions of carbon tubes. The mechanism of action can be further analyzed through the vibration density of states and phonon overlap energy,and discuss the enhancement of heat transport brought about by the introduced iodine chain.