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Anisotropic thermal conductivity and mechanical properties of phagraphene: A molecular dynamics study

机译:各向异性导热系数和力学性能   phagraphene:分子动力学研究

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摘要

Phagraphene is a novel 2D carbon allotrope with interesting electronicproperties which has been recently theoretically proposed. Phagraphene issimilar to a defective graphene structure with an arrangement of pentagonal,heptagonal and hexagonal rings. In this study we investigate thermalconductivity and mechanical properties of phagraphene using molecular dynamicssimulations. Using the non-equilibrium molecular dynamics method, we found thethermal conductivity of phagraphene to be anisotropic, with room temperaturevalues of $218 \pm 20$ W/m-K along the armchair direction and $285 \pm 29$W/m-K along the zigzag direction. Both values are one order of magnitudesmaller than pristine graphene. Analysis of phonon group velocities also showsa significant reduction in this quantity for phagraphene in comparison tographene. By performing uniaxial tensile simulations, we studied thedeformation process and mechanical response of phagraphene. We found thatphagraphene exhibits a remarkable high tensile strength around $85 \pm 2$ GPa,whereas its elastic modulus is also anisotropic along in-plane directions, withvalues of $870 \pm 15$ GPa and $800 \pm 14$ GPa for armchair and zigzagdirections respectively. The lower thermal conductivity of phagraphene alongwith its predicted electronic properties suggests that it could be a bettercandidate than graphene in future carbon-based thermoelectric devices.
机译:石墨烯是一种新型的二维碳同素异形体,具有有趣的电子性质,最近已在理论上提出。石墨烯类似于具有五边形,七边形和六边形环排列的缺陷石墨烯结构。在这项研究中,我们使用分子动力学模拟研究了石墨烯的导热性和机械性能。使用非平衡分子动力学方法,我们发现相石墨烯的热导率是各向异性的,沿扶手椅方向的室温值为$ 218 \ pm 20 $ W / m-K,而沿曲折方向的室温值为$ 285 \ pm 29 $ W / m-K。这两个值都比原始石墨烯小一个数量级。声子基团速度的分析还显示,与石墨烯相比,对于石墨烯而言,该数量的显着降低。通过进行单轴拉伸模拟,我们研究了石墨烯的变形过程和力学响应。我们发现,石墨烯在$ 85 \ pm 2 $ GPa附近表现出显着的高拉伸强度,而其弹性模量在平面内方向上也是各向异性的,扶手椅和Z型方向的值分别为$ 870 \ pm 15 $ GPa和$ 800 \ pm 14 $ GPa 。石墨烯的较低的热导率及其预测的电子性能表明,在未来的基于碳的热电器件中,石墨烯可能比石墨烯更好。

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