Phononic analyses of rectangular graphene and annular graphene under in-plane shear stress

摘要

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.