First-principles study of physical properties of L12-Al3X structural phases for heat-resistant aluminum conductors

IF 4.7 1区材料科学 Q1 METALLURGY & METALLURGICAL ENGINEERING

Transactions of Nonferrous Metals Society of China Pub Date : 2025-02-01 DOI:10.1016/S1003-6326(24)66686-0

Yao-jie KONG , Hong-ying LI , Hui-jin TAO , Wen-jian LIU

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Abstract

The mechanical, thermodynamic properties and electrical conductivities of L1₂-Al₃X (X=Zr, Sc, Er, Yb, Hf) structural phases in aluminum conductors were investigated through a first-principles study. The results demonstrate that all structural phases have good alloy-forming ability and structural stability, where Al₃Zr is the most superior. Al₃Zr, Al₃Hf and Al₃Sc have enhanced shear and deformation resistance in comparison to other phases. Within the temperature range of 200−600 K, Al₃Er and Al₃Yb possess the greatest thermodynamic stability, followed by Al₃Hf, Al₃Zr and Al₃Sc. Al₃Er and Al₃Yb have higher thermodynamic stability than Al₃Hf, Al₃Zr and Al₃Sc. All structural phases exhibit substantial metallic properties, indicating their good electrical conductivity. The electrical conductivities of Al₃Hf and Al₃Zr are higher than those of Al₃Er, Al₃Yb and Al₃Sc. The covalent bond properties in Al₃Sc, Al₃Er and Al₃Yb enhance the hardness, brittleness and thermodynamic stability of the structural phase. The thermodynamic stability of Al₃Sc is significantly reduced by ionic bonds.

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通过第一性原理研究，探讨了铝导体中 L12-Al3X （X=Zr、Sc、Er、Yb、Hf）结构相的力学、热力学性质和导电性能。结果表明，所有结构相都具有良好的合金形成能力和结构稳定性，其中 Al3Zr 的性能最为优越。与其他相相比，Al3Zr、Al3Hf 和 Al3Sc 具有更强的抗剪切和抗变形能力。在 200-600 K 的温度范围内，Al3Er 和 Al3Yb 具有最强的热力学稳定性，其次是 Al3Hf、Al3Zr 和 Al3Sc。Al3Er 和 Al3Yb 的热力学稳定性高于 Al3Hf、Al3Zr 和 Al3Sc。所有结构相都具有很强的金属特性，表明它们具有良好的导电性。Al3Hf 和 Al3Zr 的导电性高于 Al3Er、Al3Yb 和 Al3Sc。Al3Sc、Al3Er 和 Al3Yb 中的共价键特性提高了结构相的硬度、脆性和热力学稳定性。Al3Sc 的热力学稳定性因离子键而大大降低。

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来源期刊

Transactions of Nonferrous Metals Society of China 工程技术-冶金工程

CiteScore

7.40

自引率

17.80%

发文量

8456

审稿时长

3.6 months

期刊介绍： The Transactions of Nonferrous Metals Society of China (Trans. Nonferrous Met. Soc. China), founded in 1991 and sponsored by The Nonferrous Metals Society of China, is published monthly now and mainly contains reports of original research which reflect the new progresses in the field of nonferrous metals science and technology, including mineral processing, extraction metallurgy, metallic materials and heat treatments, metal working, physical metallurgy, powder metallurgy, with the emphasis on fundamental science. It is the unique preeminent publication in English for scientists, engineers, under/post-graduates on the field of nonferrous metals industry. This journal is covered by many famous abstract/index systems and databases such as SCI Expanded, Ei Compendex Plus, INSPEC, CA, METADEX, AJ and JICST.