| 石墨烯纳米带热导率的分子动力学模拟 |
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| 引用本文： | 魏志勇,毕可东,陈云飞.石墨烯纳米带热导率的分子动力学模拟[J].东南大学学报(自然科学版),2010,40(2). |
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| 作者姓名： | 魏志勇 毕可东 陈云飞 |
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| 作者单位： | 1. 东南大学机械工程学院,南京,210096;东南大学江苏省微纳生物医疗器械设计与制造重点实验室,南京,210096
2. 东南大学机械工程学院,南京,210096;东南大学江苏省微纳生物医疗器械设计与制造重点实验室,南京,210096;东南大学MEMS教育部重点实验室,南京,210096 |
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| 基金项目： | 国家重点基础研究发展计划(973计划)资助项目(2006CB300404);;国家自然科学基金资助项目(508765047,50676019);;江苏省自然科学基金资助项目(BK2006510) |
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| 摘 要： | 采用非平衡态分子动力学方法研究了石墨烯纳米带的热导率随温度变化的关系.通过在纳米带长度方向上施加周期性边界条件,利用Tersoff作用势和Fourier定律计算热导率.由于模拟尺寸较小时热导率随纳米带长度的增加而单调增加,为了减小长度对石墨烯纳米带热导率的影响,采用倒数拟合的方法消除了尺寸效应.模拟结果表明,石墨烯纳米带热导率随温度升高逐渐减小,这与高温下Umklapp散射作用的增强有关.结果还表明,在实际宽度近似相等的条件下,锯齿形纳米带的热导率明显高于扶手椅形,且对相同类型的纳米带,其热导率随宽度的增加而增加,表明纳米带的手性和宽度是影响石墨烯纳米带导热性能的重要参数.
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| 关 键 词： | 石墨烯纳米带 分子动力学 热导率 |
Thermal conductivity of graphene nanoribbons simulated by molecular dynamics |
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| Wei Zhiyong, Bi Kedong, Chen Yunfei,.Thermal conductivity of graphene nanoribbons simulated by molecular dynamics[J].Journal of Southeast University(Natural Science Edition),2010,40(2). |
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| Authors: | Wei Zhiyong Bi Kedong Chen Yunfei |
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| Institution: | 1 School of Mechanical Engineering;Southeast University;Nanjing 210096;China;2 Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments;China;3 Key Laboratory of MEMS of Ministry of Education;China |
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| Abstract: | The nonequilibrium molecular dynamics simulations are employed to investigate the temperature-dependent thermal conductivity of graphene nanoribbons.Periodic boundary conditions are applied along their length direction and the thermal conductivity can be deduced from Fourier law and the Tersoff potential.Since the thermal conductivity increases with the increase of the length when the simulated size is small,an inverse fitting method is employed to remove the intrinsic size effects on the simulation results... |
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| Keywords: | graphene nanoribbons molecular dynamics thermal conductivity |
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