采用非平衡分子动力学方法(NEMD)研究了室温(300 K)下厚度为2～32 nm的单晶硅薄膜的沿膜平面方向的热导率,并使用Debye-Einstein模型对模拟温度进行了量子修正.模拟表明薄膜面向热导率小于相应的大体积值,并随膜厚度减小而减小,具有显著的尺寸效应.在模拟范围内膜面向热导率略大于其法向热导率;与声子气动力论的定性结果一致.晶体的表面弛豫和表面重构现象导致了MD模拟中体系总内能的升高.
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