基于分子动力学对超晶格结构界面热阻的模拟研究

摘要

Non-equilibrium molecular dynamics ( NEMD) simulations were performed to calculate the interface thermal boundary resistance of Si/Ge superlattice structure. The simulation results show that the thermal boundary resistances of interfaces closest to the hot bath are likely to control the heat transport capability of the structure system. The effects of period thickness and temperature on thermal boundary resistances were also obtained by the simulation. The thermal boundary resistances decrease with the increase in the period thickness of the structure, and the heat transport capability is enhanced for that. The effects of inelastic scattering at the interfaces lead to a reduction in the overall thermal boundary resistances for the system with an increase in temperature.%利用非平衡分子动力学方法对Si/Ge超品格结构的界面热阻进行模拟.模拟结果表明最靠近高温热浴的界面热阻控制整个结构的热传导性能,并且超品格结构的周期长度以及温度等因素也会对界面热阻产生不同影响.随着周期长度的增大,界面热阻越来越小,超晶格结构的导热能力增强.受声子非弹性散射机制的影响,界面热阻随温度的升高也逐渐减小.