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Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

机译：扶手椅黑磷纳米管的导热系数：分子动力学研究

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摘要

The effects of size, strain, and vacancies on the thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that thermal conductivity has a remarkable size effect, because of the restricted paths for phonon transport, which is strongly dependent on the diameter and length of the nanotube. Owing to the intensified low-frequency phonons, axial tensile strain can facilitate thermal transport. In contrast, compressive strain weakens thermal transport due to the enhanced phonon scattering around the buckling of the nanotube. In addition, the thermal conductivity is dramatically reduced by single vacancies, particularly those with high defect concentrations.
机译：基于分子动力学模拟的定性分析，研究了尺寸，应变和空位对扶手椅式黑色磷纳米管热性能的影响。已经发现，由于声子传输的路径受限，导热率具有显着的尺寸效应，声子传输的路径很大程度上取决于纳米管的直径和长度。由于低频声子的增强，轴向拉伸应变可以促进热传递。相反，由于增强的声子在纳米管屈曲周围的散射增强，压缩应变削弱了热传输。此外，单个空位，尤其是那些具有高缺陷浓度的空位，会大大降低导热系数。

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