Research on the Thermal Conductivity of Metals Based on First Principles
Received date: 2020-07-09
Revised date: 2020-10-09
Online published: 2020-12-02
Supported by
National Natural Science Foundation of China(51601111);Science and Technology Commission of Shanghai Municipality(18511109302);Joint Fund for Equipment Pre Research and Aerospace Science and Technology(6141B061304);Inner Mongolia Autonomous Region Major Project(ZDZX2016022)
Metals are widely used for heat sink and thermal management products, and their thermal conductivities are critical in determining the cooling performance. An efficient method to calculate the thermal conductivity of pure metal is proposed based on the first principles. By introducing the constant relaxation time approximation, density functional theory (DFT) and maximum localized Wannier function (MLWFs) are used to solve the electronic thermal conductivity of metal materials, the calculation procedure of electronic thermal conductivity can be simplified. Regarding the phonon thermal conductivity calculation part, the combination of Slack equation, Birch-Murnaghan equation and Debye model is capable of improving the calculation efficiency. The electrical and thermal conductivities of Al, Mg and Zn in the temperature range of 300-700 K are calculated by the up-mentioned new method. The calculated thermal conductivity was consistent with the measured values, which confirmed the accuracy of the calculation method. The calculation results show that the electronic and phonon structures were essential parameters in thermal conduction of metals. With the increase of temperature, the ratio of the electronic thermal conductivity to the total thermal conductivity increased gradually.
Key words： first-principle; pure metal; electrical conductivity; thermal conductivity
Yang CUI , Shouhang LI , Tao YING , Hua BAO , Xiaoqin ZENG . Research on the Thermal Conductivity of Metals Based on First Principles[J]. Acta Metall Sin, 2021 , 57(3) : 375 -384 . DOI: 10.11900/0412.1961.2020.00250
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