Université de Lyon-Centre de Thermique de Lyon CETHIL UMR 5008, CNRS, INSA Lyon, Université Lyon 1 F-69621, France.
J Phys Condens Matter. 2010 Dec 1;22(47):475001. doi: 10.1088/0953-8984/22/47/475001. Epub 2010 Nov 5.
We present a molecular dynamics investigation of the cross-plane thermal conductivity of superlattices using the non-equilibrium molecular dynamics method. The purpose is to investigate the influence of the interfaces, which is expected to be important in those nanostructures where the superlattice period is smaller than the phonon mean free path. In contrast to previous studies, more realistic interfaces are considered: interfacial roughness is modeled using atomic rectangular islands and interdiffusion is taken into account. It is shown that thermal conductivity is very sensitive to the detailed interfacial shape and to the presence of interdiffusion. This may be relevant to recent experiments.
我们使用非平衡分子动力学方法对超晶格的面内热导率进行了分子动力学研究。目的是研究界面的影响，这在超晶格周期小于声子平均自由程的那些纳米结构中是很重要的。与以前的研究不同，我们考虑了更现实的界面：使用原子矩形岛来模拟界面粗糙度，并考虑了互扩散。结果表明，热导率对界面的详细形状和互扩散的存在非常敏感。这可能与最近的实验有关。
