Abstract

In the present work, the thermal conductivity of three-dimensional metallic carbon nanostructure (T6) is investigated by employing the molecular dynamics (MD) simulations. In doing so, two different models of T6 nanostructure, i.e. beam- and plate-like, are chosen to study the effects of size and geometry on the thermal conductivity of the system. It is observed that length increase in beam-like T6 leads to a rise in the thermal conductivity. Also, higher cross-section area in equal length causes lower thermal conductivity. In the case of plate-like T6, the width increases of the structure results in a sharp reduction of the thermal conductivity. Furthermore, increasing the height of the structure in the same length and width causes a decrease in the thermal conductivity. Moreover, a beam-like T6 model is doped with different weight percentages of boron and nitrogen to study the effects of doping on the thermal conductivity. It is demonstrated that doping boron and nitrogen atoms in T6 nanostructure decreases the thermal conductivity drastically.

Graphical abstract

中文翻译：

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硼和氮掺杂的三维金属碳纳米结构（T6）的热导率

摘要

在当前的工作中，通过使用分子动力学（MD）模拟研究三维金属碳纳米结构（T6）的导热率。为此，选择了两种不同的T6纳米结构模型，即梁状和板状，以研究尺寸和几何形状对系统热导率的影响。观察到，梁状T6的长度增加导致热导率增加。同样，相等长度的较大横截面面积导致较低的热导率。在板状T6的情况下，结构的宽度增加导致热导率急剧降低。此外，以相同的长度和宽度增加结构的高度导致热导率降低。此外，用不同重量百分比的硼和氮掺杂类似梁的T6模型，以研究掺杂对热导率的影响。结果表明，在T6纳米结构中掺杂硼和氮原子会极大地降低导热系数。

图形概要