硅锗超晶格薄膜界面热传导的分子动力学模拟

Molecular dynamics simulation of thermal conductivities of Si/Ge superlattice interface

  • 摘要: 采用非平衡态分子动力学方法(NEMD)对超晶格薄膜导热系数与界面晶格失配的关系进行了研究,并就晶格失配使导热系数产生极小值的原因进行了分析。模拟是在加温度梯度的系统中进行的,固定周期长度;其中采用热流修正,分层考虑的思想使系统稳定。模拟结果揭示了,当温度固定时,界面处晶格失配对超晶格薄膜热传导性能的下降有贡献。结果中也发现,当失配程度增大到一定值后,热传导系数出现极小值,经初步分析为声子传播模式不同引起。

     

    Abstract: The interrelationship between the thermal conductivity and lattice mismatch of the supevlattice interface is studied by non-equilibrium molecular dynamics(NEMD) method.The reason why lattice mismatch can minimize thermal conductivity is analyzed.The simulation is conducted in the system with temperature gradient and fixed period.Heat flux modification and layering analysis is adopted to assure system stability.Simulation results show that the mismatched crystal lattice on the boundary contributes to the reduction of thermal conductivity of superlattice thin film under certian temperature.The results also show that the thermal conductivity can reach the minimum when the lattice mismatch reaches a special value.According to preliminary analysis,that is because of the difference of phonon spereading mode.

     

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