Si/Ge超晶格热传导过程中的结构、动力学和振动性质：Car-Parrinello分子动力学研究
Structural, Dynamic, and Vibrational Properties during Heat Transfer in Si/Ge Superlattices: A Car-Parrinello Molecular Dynamics Study
摘要：
利用从头算Car-Parrinello分子动力学模拟研究了Si/Ge超晶格中热传导过程的结构、动力学和振动性质.计算了径向分布函数和均方位移，并进一步讨论了与传热现象有关的结构变化。此外，计算了两层（Si/Ge）的振动态密度，并绘制了曲线，以分析不同频率的声子对热传导的贡献。低频声子的相干热传导被发现和他们的贡献，以促进传热确认。Car-Parrinello分子动力学模拟的结果显示了热能传输过程的合理的热物理结果，并从量子力学分子动力学模拟的角度揭示了处理半导体材料超晶格中热传递的潜在应用。
英文摘要：
The structural, dynamic, and vibrational properties during the heat transfer process in Si/Ge superlattices, are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
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