Bond transition of sp2 to sp3 in carbon nanotube can be realized through bending operation at buckling location, which affects the electronic, mechanical and thermal properties of buckled carbon nanotube. In this work, thermal properties of buckled tri-walled carbon nanotube with sp3 bonds are explored using molecular dynamics. Our results reveal that interfacial thermal conductance at buckling location is sensitive to the bending angle, which decreases exponentially with increasing bending angle until 90 degree because of increasing the number of interlayer sp3 bonds. When the bending angle is beyond 90 degree, there are sp3 bonds formed on the outer-tube walls which provide new paths for heat transfer. The insight of mechanism of thermal properties is analyzed by determining atomic micro-heat flux scattering. Our findings provide a flexible and applicable method to design thermal management device. This unusual phenomenon is explained by the micro-heat flux migration and stress distributions.

中文翻译：

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屈曲碳纳米管的界面热导率

碳纳米管中sp2到sp3的键转变可以通过屈曲位置的弯曲操作来实现，从而影响屈曲碳纳米管的电子、力学和热学性能。在这项工作中，使用分子动力学探索了具有 sp3 键的屈曲三壁碳纳米管的热性质。我们的结果表明，屈曲位置的界面热导对弯曲角度很敏感，由于层间 sp3 键的数量增加，弯曲角度随着弯曲角度的增加呈指数下降，直到 90 度。当弯曲角度超过90度时，外管壁上形成sp3键，为传热提供了新的途径。通过确定原子微热通量散射来分析热特性机理的洞察力。我们的研究结果为设计热管理装置提供了一种灵活且适用的方法。这种不寻常的现象可以通过微热通量迁移和应力分布来解释。