基于第一性原理的金属导热性能研究
收稿日期: 2020-07-09
修回日期: 2020-10-09
网络出版日期: 2020-12-02
基金资助
国家自然科学基金项目(51601111);上海市科委科研计划项目(18511109302);装备预研航天科技联合基金项目;内蒙古自治区重大专项项目(ZDZX2016022)
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)
基于第一性原理提出了一种纯金属热导率的高效计算方法。引入常弛豫时间近似，应用密度泛函理论(DFT)与最大局域化Wannier函数(MLWFs)方法求解金属材料的电子热导率，简化了电子热导率的计算流程；在计算声子热导率时，将Birch-Murnaghan状态方程与Debye模型引入Slack方程，提高了声子热导率的计算效率。采用本方法计算了Al、Mg、Zn 3种材料在300~700 K温度范围内的电导率和热导率，计算值与实测值吻合良好，验证了计算方法的准确性。结果表明，材料的电子和声子的结构是影响热导率的关键因素，在金属材料的导热过程中，电子始终发挥着主要的输运作用，并且随着温度的升高，电子热导率占总热导率的比率也逐渐上升。
崔洋 , 李寿航 , 应韬 , 鲍华 , 曾小勤 . 基于第一性原理的金属导热性能研究[J]. 金属学报, 2021 , 57(3) : 375 -384 . DOI: 10.11900/0412.1961.2020.00250
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
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