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

被引：6

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

页码：3782 / 3797

页数：16

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