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Thermal conductivity of defective graphene: an efficient molecular dynamics study based on graphics processing units

机译：缺陷石墨烯的导热系数：基于图形处理单元的有效分子动力学研究

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摘要

The exceptional thermal transport properties of graphene are affected due to the presence of various topological defects, which include single vacancy, double vacancies and Stone-Wales defects. The present article is intended to study on thermal transport properties of defective graphene by comparing the effects of topological defects on the thermal conductivity of graphene. This study developed a program for constructing defective graphene models with customizable defect concentrations and distribution types. The efficient molecular dynamics method based on graphics processing units is applied, which can achieve efficient and accurate calculation of material thermal conductivity. It is revealed that the existence of topological defects has a considerable reduce on the thermal conductivity of graphene, and the declining rate of the value get less with increasing defects concentration. At the same concentration, the weakening effect of SW defects on the thermal conductivity of graphene is evidently less than the other two defects. We also explored the effect of temperature on the thermal conductivity of graphene with different defects. These findings were discussed from the phonon perspective that elucidate the atomic level mechanisms, which provide guidance for thermal management of graphene devices.
机译：由于存在各种拓扑缺陷的存在，石墨烯的卓越热传输性能受到各种空缺，双职位空缺和石威尔士缺陷的影响。本文旨在通过比较拓扑缺陷对石墨烯导热率的影响，研究缺陷石墨烯的热传输性能。本研究开发了一种用于构建具有可定制缺陷浓度和分布类型的缺陷石墨烯模型的程序。应用了基于图形处理单元的有效分子动力学方法，可以实现高效准确地计算材料导热率。据透露，拓扑缺陷的存在性具有相当大的降低石墨烯的导热率，并且随着缺陷浓度的增加，该值的下降率较少。以相同的浓度，SW缺陷对石墨烯导热率的弱化作用明显小于其他两种缺陷。我们还探讨了温度对具有不同缺陷的石墨烯导热率的影响。这些发现是从阐明原子水平机制的声音视角来讨论的，这为石墨烯装置的热管理提供了指导。

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