| 石墨烯纳米带导热的分子动力学模拟 |
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| 引用本文：吴霜,王继芬,王绪哲,谢华清.石墨烯纳米带导热的分子动力学模拟[J].上海第二工业大学(中文版),2019,(4):269-274 |
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| 基金项目: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 |
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| 中文摘要: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。 |
| 中文关键词:石墨烯 分子动力学模拟 热导率 热整流 |
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| Thermal Conductivity of Graphene Nanoribbons byMolecular Dynamics Simulations |
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| Abstract: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 rectification effect and thermal conductivity decreases with
temperature. |
| keywords:graphene molecular dynamics thermal conductivity thermal rectification |
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