CAJ | 학술논문

热导率是金属材料的一个基本物理性质,金属材料热导率的计算对理解和设计新型热电材料具有重要的理论意义. 由于金属的热导率由声子热导率和电子热导率两部分组成,本文从第一性原理计算出发,并以金属铝为例,计算了铝的声子谱和电子能带结构,并结合徳拜模型、形变势模型和Drude自由电子气模型,分别计算获得金属铝在300 K下的声子热导率和电子热导率为4.8 W/mK和186.1 W/mK,该计算值与实验值较吻合.该研究为预测和设计新的热电材料提供理论支持.
열도솔시금속재료적일개기본물이성질,금속재료열도솔적계산대리해화설계신형열전재료구유중요적이론의의. 유우금속적열도솔유성자열도솔화전자열도솔량부분조성,본문종제일성원리계산출발,병이금속려위례,계산료려적성자보화전자능대결구,병결합덕배모형、형변세모형화Drude자유전자기모형,분별계산획득금속려재300 K하적성자열도솔화전자열도솔위4.8 W/mK화186.1 W/mK,해계산치여실험치교문합.해연구위예측화설계신적열전재료제공이론지지.
Thermal conductivity is a basic physical property of metal materials. The calculation of thermal conductivity of metallic materials has great theoretical significance for understanding and designing new thermoelectric materials.Since the thermal conduc-tivity of metal is composed of two parts, the phonon thermal conductivity and the electronic thermal conductivity, the phonon spectra and electron energy band structures of the metal Al are calculated by the first principles calculation combined with the Debye mod-el, deformation potential model and the Drude free electron gas model. The calculated phonon thermal conductivity and electronic thermal conductivity are 4.8 W/mK and 186.1 W/mK at 300 K, which are in good agreement with the experimental values.The study provides theoretical support for predicting and designing new thermoelectric materials.