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金属材料因其优异的电输运性能和良好的散热性能, 在工业领域应用广泛. 高温高压条件下, 实验测量金属的电热导率难度大且成本高, 数值模拟则是一种高效的方法. 本研究基于Kubo-Greenwood (KG) 公式结合第一性原理分子动力学开发了电导率和电子热导率计算软件TRansport at EXtremes (TREX). 采用该软件计算了镁及镁铝合金 AZ31B在 300~1200 K 和 0~50 GPa 温压范围内的电导率和电子热导率, 并与Boltzmann transport equation (BTE) 的计算结果进行了对比. 应用Slack方程计算其晶格热导率, 结合电子热导率得到了其总热导率. TREX 软件的计算结果与实验测试数据高度吻合, 充分验证了其计算电热导率的准确性, 并系统揭示了电热导率随温度与压强的变化规律. 本文数据集可科学数据银行数据库
https://www.doi.org/10.57760/sciencedb.j00213.00128 中访问获取(审稿阶段请通过私有访问链接查看本文数据集https://www.scidb.cn/s/jA7rq2 ).-
关键词:
- Kubo-Greenwood /
- 镁及AZ31B合金 /
- 电导率 /
- 热导率
Metallic materials are widely used in industrial applications due to their excellent electrical transport properties and superior thermal dissipation performance. However, experimental measurements of electrical and thermal conductivity under high-temperature and high-pressure conditions are challenging and costly. This makes numerical simulation an efficient alternative. In this study, we developed a computational software named TRansport at EXtremes (TREX). It is based on the Kubo-Greenwood (KG) formula combined with first-principles molecular dynamics. This software is used to calculate electrical conductivity and electronic thermal conductivity. Using magnesium and magnesium-aluminum alloy AZ31B as research subjects, we systematically investigated their electrical and thermal transport properties. The temperature range was 300~1200 K, and the pressure range was 0~50 GPa. The methodology involved employing first-principles molecular dynamics simulations to obtain equilibrium configurations of high-temperature disordered structures. Electrical conductivity and electronic thermal conductivity were calculated using the KG formula. Lattice thermal conductivity was determined via the Slack equation. To validate the reliability of our approach, we performed comparative calculations using the Boltzmann transport equation (BTE). The results were cross-verified with experimental data from Sichuan University and the Aerospace Materials Testing and Analysis Center. The findings demonstrate that the maximum relative error between computational and experimental results is within 20%. This confirms the accuracy of our method. Additionally, we elucidated the variation patterns of electrical and thermal conductivity in magnesium and AZ31B alloy with temperature and pressure. These patterns include the reduction in electrical conductivity due to aluminum doping, the significant enhancement of conductivity under high pressure, and the unique temperature-induced thermal conductivity enhancement in AZ31B alloy. The TREX program developed in this study and the established performance dataset provide essential tools and data support. They are useful for research on electrical and thermal transport mechanisms in metallic materials under extreme conditions, as well as for engineering applications. The dataset supporting this article can be accessed and obtained from the Science Data Bank repository athttps://www.doi.org/10.57760/sciencedb.j00213.00128 . (During the review stage, please access the dataset via the private access link:https://www.scidb.cn/s/jA7rq2 .)
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Keywords:
- Kubo-Greenwood /
- Magnesium and AZ31B alloy /
- Electrical conductivity /
- Thermal conductivity
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图 2 TREX程序(基于KG公式与AIMD模拟) 计算电导率和电子热导率的流程示意图. 红色虚线框表示TREX程序的核心功能(包括平衡构型提取、电子输运性质计算等); 蓝色框表示与第一性原理计算软件相关的计算内容(如第一性原理分子动力学、电子结构、跃迁矩阵等)
Fig. 2. Schematic diagram of the workflow for calculating electrical conductivity and electronic thermal conductivity using the TREX code (based on the Kubo-Greenwood formula and AIMD simulations). The red dashed box indicates the core functions of the TREX code (including equilibrium configuration extraction, electronic transport property calculations, etc.). The blue boxes represent calculations related to first-principles software (such as ab initio molecular dynamics, electronic structure, and transition matrices).
图 1 512个原子的AZ31B合金超胞结构示意图. 蓝色原子表示镁, 红色原子表示铝
Fig. 1. Schematic diagram of the supercell structure of AZ31B alloy with 512 atoms. Blue atoms represent magnesium, and red atoms represent aluminum.
图 3 图(a) 表示镁单质电导率计算结果与实验值对比图, 竖点线表示镁在常压条件下的熔化温度. 图(b) 表示AZ31B合金电导率计算结果与实验值对比图, 黑色(红色、蓝色) 图例表示0 GPa (40、50 GPa) 的实验和计算结果
Fig. 3. Figure (a) shows the comparison between the calculated electrical conductivity of magnesium single crystal and the experimental values, with the vertical dotted line indicating the melting temperature of magnesium under ambient pressure. Figure (b) presents the comparison between the calculated electrical conductivity of AZ31B alloy and the experimental values, where the black (red, blue) legend represents the experimental and calculated results at 0 GPa (40, 50 GPa).
图 4 图(a) 呈现了镁的热导率各分项贡献的组成. 图(b) 呈现了AZ31B合金的热导率各分项贡献的组成, 实线和实心(虚线和空心) 图例表示0 GPa (40 GPa) 的计算结果. ETC表示电子热导率, LTC表示晶格热导率, TTC表示总热导率
Fig. 4. Figure (a) shows the composition of various contributions to the thermal conductivity of magnesium. Figure (b) presents the composition of different contributions to the thermal conductivity of AZ31B alloy, where solid lines and solid symbols (dashed lines and hollow symbols) represent the calculated results at 0 GPa (40 GPa). Here, ETC denotes the electronic thermal conductivity, LTC represents the lattice thermal conductivity, and TTC stands for the total thermal conductivity.
图 5 图(a) 表示镁单质热导率计算结果与实验值对比图, 竖点线表示镁在常压条件下的熔化温度. 图(b) 表示AZ31B合金热导率计算结果与实验值对比图, 黑色(红色) 图例表示0 GPa (40 GPa) 的实验和计算结果, 红色虚线表示对40 GPa实验结果的线性拟合
Fig. 5. Figure (a) presents a comparison between the calculated and experimental values of thermal conductivity for pure magnesium, with the vertical dotted line indicating the melting temperature of magnesium under ambient pressure. Figure (b) shows a comparison between the calculated and experimental values of thermal conductivity for AZ31B alloy, where black (red) symbols represent the experimental and computational results at 0 GPa (40 GPa), and the red dashed line denotes the linear fit to the experimental data at 40 GPa.
表 1 电子弛豫时间τ (单位: 10–14 s) 随温度T变化的拟合公式$ \tau=AT^{-r} $
Table 1. The fitting formula for the electron relaxation time τ (unit: 10–14 s) as a function of temperature T is given by $ \tau = A T^{-r} $.
材料 压强(GPa) 参数A 参数r R2 Mg 0 1306.36 1.12 0.9999 AZ31B 0 52.54 0.58 0.9976 AZ31B 40 230.74 0.76 0.9953 AZ31B 50 182.05 0.73 0.9993 
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