In this work, the effects of in-plane shear stress on the thermal conductivities of two important kinds of graphene configurations (rectangular graphene and annular graphene) are investigated using molecular dynamics simulations. The various strain angles are set as θ = 0°, 3°, 5°, 10°, and 15° for rectangular graphene and θ = 0°, 3°, 5°, and 8° for annular graphene. A spectral energy density approach is applied to carry out phononic analyses of the two configurations under in-plane shear stress for the first time. It is found that for rectangular graphene, the thermal conductivity shows a significant decreasing trend from 239.6 to 79.1 W m⁻¹ K⁻¹ with the θ increasing from 0° to 15°. Besides, the application of shear stress can significantly widen the energy bands of branches, which indicates shorter phonon lifetimes. Further phononic analysis shows that most of the phonon scattering caused by in-plane shear stress emanates from the in-plane mode, which is an updated conclusion in this field. On the other hand, the thermal conductivity of annular graphene also shows a decreasing evolution with the increasing strain angles, but phonon transport in rectangular graphene is more susceptible to shear stress than in annular graphene due to a stronger phonon-boundary scattering in the latter configuration. In this work, the monotonically decreasing trends of the thermal conductivities of both graphene configurations with the increasing strain angle are different from the V-shape trend reported in the literature. Based on phononic analyses, it can be concluded that an abnormal increase of the thermal conductivities at a low shear stress can be attributed to the application of the AIREBO potential model in the literature.

中文翻译：

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矩形石墨烯和环形石墨烯在面内剪切应力下的声子分析

在这项工作中，使用分子动力学模拟研究了面内剪切应力对两种重要石墨烯配置（矩形石墨烯和环形石墨烯）的热导率的影响。各种应变角对于矩形石墨烯设置为θ  =  0°、3°、5°、10° 和 15°，对于环形石墨烯设置为θ  =  0°、3°、5° 和 8°。首次应用谱能量密度方法对面内剪切应力下的两种构型进行声子分析。据发现，对于矩形石墨，热导率示出了显著下降的趋势，从239.6到79.1脉冲W M ^-1  ķ ^-1与θ从 0° 增加到 15°。此外，剪切应力的应用可以显着加宽分支的能带，这表明声子寿命较短。进一步的声子分析表明，面内剪切应力引起的声子散射大部分来自面内模式，这是该领域的最新结论。另一方面，环形石墨烯的热导率也随着应变角的增加而降低，但矩形石墨烯中的声子传输比环形石墨烯中的声子传输更容易受到剪切应力的影响，因为后者配置中的声子边界散射更强. 在这项工作中，随着应变角的增加，两种石墨烯配置的热导率的单调下降趋势与文献中报道的 V 形趋势不同。基于声子分析，可以得出结论，低剪切应力下热导率的异常增加可归因于文献中 AIREBO 势模型的应用。