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比较离散投石威尔士缺陷和双空位对石墨烯纳米带热导率的影响。

Comparing the effects of dispersed Stone-Thrower-Wales defects and double vacancies on the thermal conductivity of graphene nanoribbons.

机构信息

Institute of High Performance Computing, A*STAR, 138632, Singapore.

出版信息

Nanotechnology. 2012 Sep 28;23(38):385702. doi: 10.1088/0957-4484/23/38/385702. Epub 2012 Sep 4.

Abstract

Classical molecular dynamics with the AIREBO potential is used to investigate and compare the thermal conductivity of both zigzag and armchair graphene nanoribbons possessing various densities of Stone-Thrower-Wales (STW) and double vacancy defects, within a temperature range of 100-600 K. Our results indicate that the presence of both kinds of defects can decrease the thermal conductivity by more than 80% as defect densities are increased to 10% coverage, with the decrease at high defect densities being significantly higher in zigzag compared with armchair nanoribbons. Variations of thermal conductivity in armchair nanoribbons were similar for both kinds of defects, whereas double vacancies in the zigzag nanoribbons led to more significant decreases in thermal conductivity than STW defects. The same trends are observed across the entire temperature range tested.

摘要

采用经典的分子动力学与 AIREBO 势能相结合的方法,研究并比较了具有不同石-投-威尔士(Stone-Thrower-Wales,STW)缺陷和双空位缺陷密度的锯齿形和扶手椅石墨烯纳米带在 100-600 K 温度范围内的热导率。结果表明,随着缺陷密度增加到 10%,两种类型的缺陷都会使热导率降低 80%以上,在高密度缺陷下,锯齿形纳米带的热导率降低幅度明显高于扶手椅纳米带。扶手椅纳米带中热导率的变化对于两种类型的缺陷都很相似,而在锯齿形纳米带中,双空位缺陷导致的热导率降低比 STW 缺陷更为显著。在整个测试温度范围内都观察到了相同的趋势。

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