应变孪晶石墨烯中的传热：非平衡分子动力学模拟
Heat transfer in strained twin graphene: A non-equilibrium molecular dynamics simulation
摘要：
在这项工作中，我们研究的热能传输特性的孪晶石墨烯，这是最近推出的一种新的二维碳纳米结构。采用非平衡分子动力学模拟研究了导热系数。我们研究的长度，温度，以及沿扶手椅和锯齿形方向的单轴应变的影响。我们发现电导率随系统长度的增加而增加，而随系统平均温度的增加而略有下降。此外，它表明，施加的应变高达0.02将增加热导率，并在0.02-0.06的范围内，它有一个下降的趋势，可以用来调整热性能。最后，从声子态密度的角度研究了热导率的行为。我们可以通过改变应变等参数来控制系统的热性能。我们的研究结果可能是重要的冷却电子器件和热电路的设计。
英文摘要：
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular dynamics simulation. We examine the effects of the length, temperature, and also the uni axial strain along with both armchair and zigzag directions. We found that the conductivity increases with growing the system length, while that slightly decreases with increasing the mean temperature of the system. Moreover, it is shown that the applied strain up to 0.02 will increase the thermal conductivity, and in the interval 0.02-0.06, it has a decreasing trend which can be used for tuning the thermal properties. Finally, the phonon density of states is investigated to study the behavior of thermal conductivity, fundamentally. We can control the thermal properties of the system with changing parameters such as strain. Our results may be important in the design of cooling electronic devices and thermal circuits.
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