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文章选用非平衡态分子动力学方法,利用更精确的势函数,采用双导热温度梯度的方式对单层石墨烯纳米带的导热特性进行了模拟。仿真结果表明:石墨烯的长度、宽度的依赖关系较为明显,且边界结构也对石墨烯纳米带热导率产生影响,这为芯片制造及石墨烯材料的选取提供了依据。
In this paper, the non-equilibrium molecular dynamics method is used to simulate the thermal conductivity of single-layer graphene nanoribbons by using the more accurate potential function and the dual thermal gradient. The simulation results show that the dependence of graphene length and width is obvious, and the boundary structure also has an impact on the thermal conductivity of graphene nanoribbons, which provides a basis for chip manufacturing and graphene material selection.