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在碳纳米管的制备过程中,各种点缺陷不可避免地存在于其晶格结构中,对于碳管的热输运性质造成不可忽视的影响.使用非平衡分子动力学方法,选用反应经验键序势能,模拟计算含有缺陷的碳纳米管的热导率.尝试采用正交试验方法设计算例,不但减少了计算量,并且利于分析缺陷类型、管长和管径三种结构因素对缺陷造成的热导率下降影响的主次和趋势.重点研究了掺杂、吸附和空位三类点缺陷的影响,与无缺陷完整碳纳米管进行比较,开展缺陷效应分析,并进一步考察了环境温度等因素的影响.模拟结果表明,相对完整无缺陷碳管,含有点缺陷的碳管热导率显着下降;在有缺陷存在的情况下,缺陷的类型对碳管热导率的影响最大,管径次之,管长影响相对最小;缺陷类型对热导率影响力从大到小依次为:空位>掺杂>吸附;不同环境温度下,点缺陷对碳管热导率的影响不尽相同.
In the preparation process of carbon nanotubes, various point defects inevitably exist in the lattice structure, which can not neglect the heat transport properties of carbon nanotubes.Using unbalanced molecular dynamics method, Order potential energy to simulate the thermal conductivity of carbon nanotubes with defects.This paper attempts to design an example using orthogonal test method not only reduces the computational complexity but also helps to analyze the defect type, tube length and diameter of the three structural factors on the defect The thermal conductivity of the primary and secondary effects of the decline.The focus on the doping, adsorption and vacancy point defects of three types of defects compared with intact carbon nanotubes to carry out defect effect analysis and further investigated the ambient temperature The simulation results show that the thermal conductivity of carbon nanotubes containing point defects is significantly decreased in the relatively complete non-defective carbon nanotubes, and the types of defects have the greatest influence on the thermal conductivity of carbon nanotubes in the presence of defects The second is that the effect of tube length on the thermal conductivity is the smallest, the influence of thermal conductivity on the thermal conductivity is in the order of vacancy> doping> adsorption. The influence of point defects on the thermal conductivity of carbon nanotubes is not obvious under different ambient temperatures with.