First-Principles Investigation of Elasticity, Thermal and Electronic Properties of Intermetallics Formed at the Interface of Al-Cu Composites

被引：5
作者：
Zou, Mingtai [1 ]
Kong, Zhuangzhuang [1 ]
Duan, Yonghua [1 ,2 ]
Bao, Longke [1 ]
Shen, Li [1 ]
Sun, Yong [1 ]
Peng, Mingjun [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China
[2] Minist Educ, Key Lab Adv Mat Rare & Precious & Nonferrous Met, Kunming 650093, Yunnan, Peoples R China
来源：
JOURNAL OF ELECTRONIC MATERIALS | 2022年 / 51卷 / 07期
基金：
中国国家自然科学基金;
关键词：
Al-Cu intermetallics; first-principles calculation; electronic structures; elastic properties; thermal properties; THERMODYNAMIC PROPERTIES; CRYSTAL-STRUCTURE; ALUMINUM; HARDNESS; CONDUCTIVITIES; ANISOTROPIES; STABILITY; DIFFUSION; ZR; TI;
D O I：
10.1007/s11664-022-09612-9
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
In this study, we optimized structures and calculated the elastic, thermal and electronic properties of the intermetallics generated at the interface of the Al-Cu composite material. Through the elastic coefficient (C-ij) calculated by Voigt-Reuss-Hill (VRH) approximation, we have calculated the elastic modulus. Through the theoretical model, we calculated the theoretical Vickers hardness of the Al-Cu intermetallic compounds using the elastic modulus. We have drawn the 3D surface construction of elastic modulus. The arrangement of anisotropy of Young's modulus is AlCu3>AlCu>A(2)Cu=Al4Cu9. In addition, the arrangement of Debye temperature is AlCu>Al4Cu9>Al2Cu>AlCu3. Electronic investigation indicated that AlCu, Al2Cu and AlCu3 are covalent compounds, but have some metallic properties.
引用
收藏
页码：3782 / 3797
页数：16
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