First-principles study of physical properties of L1_(2)-Al_(3)Xstructural phases for heat-resistant aluminum conductors  

耐热铝导体的L1_(2)-Al_(3)X结构相物理性质的第一性原理研究

作　　者：Yao-jie KONG Hong-ying LI Hui-jin TAO Wen-jian LIU 孔耀颉;李红英;陶辉锦;刘文鉴(中南大学材料科学与工程学院,长沙410083;中南大学轻质高强结构材料国家重点实验室,长沙410083;中南大学有色金属材料科学与工程教育部重点实验室,长沙410083)

机构地区：[1]School of Materials Science and Engineering,Central South University,Changsha 410083,China [2]State Key Laboratory on Lightweight High-strength Structural Material,Central South University,Changsha 410083,China [3]Key Laboratory of Nonferrous Metal Materials Science and Engineering,Ministry of Education,Central South University,Changsha 410083,China

出　　处：《Transactions of Nonferrous Metals Society of China》2025年第2期377-391,共15页中国有色金属学报(英文版)

基　　金：National Natural Science Foundation of China (No. 52274403)。

摘　　要：The mechanical,thermodynamic properties and electrical conductivities of L1_(2)-Al_(3)X(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 Al_(3)Zr is the most superior.Al_(3)Zr,Al_(3)Hf and Al_(3)Sc have enhanced shear and deformation resistance in comparison to other phases.Within the temperature range of 200−600 K,Al_(3)Er and Al_(3)Yb possess the greatest thermodynamic stability,followed by Al_(3)Hf,Al_(3)Zr and Al_(3)Sc.Al_(3)Er and Al_(3)Yb have higher thermodynamic stability than Al_(3)Hf,Al_(3)Zr and Al_(3)Sc.All structural phases exhibit substantial metallic properties,indicating their good electrical conductivity.The electrical conductivities of Al_(3)Hf and Al_(3)Zr are higher than those of Al_(3)Er,Al_(3)Yb and Al_(3)Sc.The covalent bond properties in Al_(3)Sc,Al_(3)Er and Al_(3)Yb enhance the hardness,brittleness and thermodynamic stability of the structural phase.The thermodynamic stability of Al_(3)Sc is significantly reduced by ionic bonds.采用第一性原理研究铝导体中L1_(2)-Al_(3)X (X=Zr, Sc, Er, Yb, Hf)结构相的力学、热力学和导电性能。结果表明,所有结构相都有良好的合金化能力和结构稳定性,其中Al_(3)Zr表现最好;Al_(3)Zr、Al_(3)Hf和Al_(3)Sc具有更强的抗剪切和变形能力;在200~600 K内,Al_(3)Er和Al_(3)Yb的热稳定性最好,其次是Al_(3)Hf、Al_(3)Zr和Al_(3)Sc;结构相均表现出较强的金属性,证明具有一定的导电能力,Al_(3)Hf和Al_(3)Zr的导电能力强于Al_(3)Er、Al_(3)Yb和Al_(3)Sc;Al_(3)Sc、Al_(3)Er和Al_(3)Yb中的共价键特性有利于提高结构相的硬度、脆性和热稳定性,Al_(3)Sc由于离子键的存在大幅降低了自身的热稳定性。

关 键 词：aluminum conductor L1_(2)-Al_(3)X structural phase FIRST-PRINCIPLES mechanical properties thermodynamic properties electrical conductivity valence bonds 

分 类 号：TG1[金属学及工艺—金属学]