原子尺度能量输运的第一性原理分子动力学研究：从热传导到热辐射
First-Principles Molecular Dynamics Investigation of the Atomic-Scale Energy Transport: From Heat Conduction to Thermal Radiation
摘要：
采用基于密度泛函理论平面波/赝势实现的第一性原理分子动力学模拟来研究半导体（硅和锗）的原子尺度能量输运。通过施加恒温器以保持纳米级薄层的恒定温度，在真空条件下建立相邻层之间的初始热不平衡。建立了以晶格常数增量为间隔的变间隙模型，并对温度演化曲线进行了统计比较。并计算了不同硅或/和锗层组合从非平衡态到热平衡态的平衡时间。结果表明，不同材料和温度组合下的传热有明显差异。对平衡时间进行了进一步的讨论，以解释模拟结果。作为第一个从热传导到热辐射的原子尺度能量输运的研究工作，本文的模拟结果显示了第一性原理分子动力学在热工程中的应用前景。
英文摘要：
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing thermostats to keep constant temperatures of the nanoscale thin layers, initial thermal non-equilibrium between the neighboring layers is established under the vacuum condition. Models with variable gap distances with an interval of lattice constant increment of the simulated materials are set up and statistical comparisons of temperature evolution curves are made. Moreover, the equilibration time from non-equilibrium state to thermal equilibrium state of different silicon or/and germanium layers combinations are calculated. The results show significant distinctions of heat transfer under different materials and temperatures combinations. Further discussions on the equilibrium time are made to explain the simulation results. As the first work of the atomic scale energy transport spanning from heat conduction to thermal radiation, the simulation results here highlights the promising application of the first-principles molecular dynamics in thermal engineering.
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