Abstract In this paper, both transient and steady state heat transfer in graphite are investigated with molecular dynamics (MD) simulations. The simulation results demonstrate that elastic anisotropy controls heat transfer in the transient state, which makes the outermost isothermal surface of temperature distribution similar to the phonon group velocity surface that has a shape of very flat ellipse in layered materials. In steady state, with the help of phonons engaging in sufficient scattering, the basal plane phonon modes determine the thermal conductivity along all directions except those very close to the cross plane. Our simulation results confirm that the classical theoretical model can accurately predict the thermal conductivity along arbitrary directions in layered materials.

中文翻译：

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来自分子动力学模拟的层状材料中的瞬态和稳态热传输

摘要 在本文中，通过分子动力学 (MD) 模拟研究了石墨中的瞬态和稳态传热。模拟结果表明，弹性各向异性控制了瞬态下的传热，这使得温度分布的最外层等温面类似于声子群速度面，在层状材料中具有非常平坦的椭圆形状。在稳定状态下，在声子充分散射的帮助下，基面声子模式决定了沿所有方向的热导率，除了那些非常接近交叉平面的方向。我们的模拟结果证实，经典理论模型可以准确预测层状材料中任意方向的热导率。