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首页> 外文期刊>International Journal of Heat and Mass Transfer >First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation
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First-principles molecular dynamics investigation of the atomic-scale energy transport: From heat conduction to thermal radiation

机译：原子尺度能量传输的第一性原理分子动力学研究：从热传导到热辐射

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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, the 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. 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 highlight the promising application of the first-principles molecular dynamics in thermal engineering.
机译：采用基于密度泛函理论的平面波/拟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）的原子尺度能量传输。通过施加恒温器以保持纳米级薄层的恒定温度，在真空条件下建立了相邻层之间的初始热不平衡。建立了以模拟材料的晶格常数递增的间隔为可变间隙距离的模型，并对温度演化曲线进行了统计比较。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，在不同的材料和温度组合下，传热有明显区别。进一步讨论了平衡时间以解释仿真结果。作为从热传导到热辐射的原子尺度能量传输的第一项工作，模拟结果突出了第一原理分子动力学在热工程中的应用前景。

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