石墨烯纳米带导热的分子动力学模拟  

Thermal Conductivity of Graphene Nanoribbons by Molecular Dynamics Simulations

作　　者：吴霜 王继芬 王绪哲[1] 谢华清 WU Shuang;WANG Jifen;WANG Xuzhe;Xie Huaqing(Merchant Marine College,Shanghai Maritime University,Shanghai 201306,China;School of Sciences,Shanghai Polytechnic University,Shanghai 201209,China)

机构地区：[1]上海海事大学商船学院,上海201306 [2]上海第二工业大学理学院,上海201209

出　　处：《上海第二工业大学学报》2019年第4期269-274,共6页Journal of Shanghai Polytechnic University

基　　金：国家自然科学基金面上项目(51776116);国家自然科学基金重大项目(51590902)资助

摘　　要：利用MEDEA软件建立并优化了单层石墨烯模型,采用非平衡分子动力学方法对单层石墨烯热导率进行了计算。研究了几何尺寸、温度对扶手型石墨烯纳米带(AGNRs)和锯齿型石墨烯纳米带(ZGNRs)导热系数的影响。模拟结果表明在相同温度下AGNRs的导热系数高于ZGNRs,GNRs导热系数随着纳米带宽度和长度的增加而增大,且增长近似于线性增加。模拟结果还表明形状对纳米带的热导率有影响,三角形GNRs存在热整流效应且热导率随温度的升高而降低。The single-layer graphene models were established and optimized by the software MEDEA.The thermal conductivity of the single-layer graphene was calculated with the nonequilibrium molecular dynamics.We analyzed the effect of temperature on the thermal conductivity of armchair graphene nanoribbons(AGNRs)and zigzag graphene nanoribbons(ZGNRs)with different shapes.The simulation results show that the thermal conductivity of the ZGNRs is higher than that of AGNRs.The thermal conductivity of the GNRs increases with both width and length and its growth remained generally linear increase.It also shows that the shape can affect the thermal conductivity of GNRs.The triangular GNRs have the thermal recti cation effect and thermal conductivity decreases with temperature.

关 键 词：石墨烯 分子动力学模拟 热导率 热整流 

分 类 号：TK124[动力工程及工程热物理—工程热物理]