氮化多孔石墨烯的热导率和力学性能
Thermal Conductivity and Mechanical Properties of Nitrogenated Holey Graphene
摘要：
氮化多孔石墨烯（NHG）是一种具有C2 N化学计量比的二维石墨烯衍生材料，其基底平面上均匀分布有空穴和氮原子。我们进行了第一性原理计算和分子动力学模拟，以研究在不同温度下的这种新型的二维材料的力学和热输运性能。基于密度泛函理论的第一性原理计算在0 K下产生400 +/- 5 GPa的弹性模量，比低温下分子动力学模拟预测的大10%。我们观察到随着温度的升高，弹性模量和拉伸强度总体呈下降趋势。在室温下，我们发现NHG可以呈现出335 +/-5GPa的显著弹性模量和60 GPa的拉伸强度。我们还通过非平衡分子动力学模拟研究了NHG的热导率。在300 K下，发现固有热导率为64.8 W/m-K，有效声子平均自由程为34.0 nm，两者均小于石墨烯的相应值，并随温度降低。我们基于模型的预测应该作为关于这种新材料物理特性的实验的指导。
英文摘要：
Nitrogenated holey graphene (NHG), a two-dimensional graphene-derived material with a C2N stoichiometry and evenly distributed holes and nitrogen atoms in its basal plane, has recently been synthesized. We performed first principles calculations and molecular dynamics simulations to investigate mechanical and heat transport properties of this novel two-dimensional material at various temperatures. First principles calculations based on density functional theory yield an elastic modulus of 400 +/- 5 GPa at 0 K, 10% larger than predicted by molecular dynamics simulations at low temperatures. We observed an overall decreasing trend in elastic modulus and tensile strength as temperature increases. At room temperature, we found that NHG can present a remarkable elastic modulus of 335 +/- 5 GPa and tensile strength of 60 GPa. We also investigated the thermal conductivity of NHG via non-equilibrium molecular dynamics simulations. At 300 K an intrinsic thermal conductivity of 64.8 W/m-K was found, with an effective phonon mean free path of 34.0 nm, both of which are smaller than respective values for graphene, and decrease with temperature. Our modeling-based predictions should serve as guide to experiments concerning physical properties of this novel material.
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