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

页码：3782 / 3797

页数：16

共 50 条

[31] First-principles/Phase-field modeling of ∼\' precipitation in Al-Cu alloys
Kim, Kyoungdoc
Roy, Arijit
Gururajan, M. P.
Wolverton, C.
Voorhees, P. W.
ACTA MATERIALIA, 2017, 140 : 344 - 354
[32] First-principles investigation of mechanical and electronic properties of MFeAs (M = Cu, Li, and Na)
Chen, Z. J.
Xu, G. B.
Yan, J. G.
Kuang, Z.
Chen, T. H.
Li, D. H.
JOURNAL OF APPLIED PHYSICS, 2016, 120 (23)
[33] First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics
HU XueLan1*
2 Pyrology Subsidiary Company
3 College of Science
4 Department of Physics
Science China(Physics,Mechanics & Astronomy), 2011, (05) : 809 - 814
[34] Co/Cu interface electronic structures study from first-principles
Shang, Jiaxiang
Zhao, Xiaodan
Zhang, Yue
Xu, Huibin
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2006, 20 (25-27): : 3623 - 3628
[35] First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics
Xue-Lan Hu
Xu Liu
Zhou Xu
JiaChang Liang
TianMin Wang
Science China Physics, Mechanics and Astronomy, 2011, 54
[36] First-principles calculations on the interface of the Al/TiC aluminum matrix composites
Wang, Z. J.
Liu, S.
Qiu, Z. X.
Sun, H. Y.
Liu, W. C.
APPLIED SURFACE SCIENCE, 2020, 505
[37] First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics
Hu XueLan
Liu Xu
Xu Zhou
Liang JiaChang
Wang TianMin
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2011, 54 (05) : 809 - 814
[38] First principles study on the influence of multi-element doping on the mechanical properties of θ/Al interface in Al-Cu alloy
Wang, Junkai
Li, Bingkang
Zhang, Chuan-Hui
MATERIALS TODAY COMMUNICATIONS, 2023, 34
[39] First-principles investigation on the effects of alloying elements on Cu/Mo interface
Li, Zhenzhou
Ding, Pengzhan
Wang, Rongyang
Wang, Chengduo
Li, Qingkui
Sun, Benshuang
Zhang, Yan
CHEMICAL PHYSICS LETTERS, 2023, 832
[40] First-principles study of structural, mechanical, and electronic properties of typical iron-containing phases in Al-Cu alloys under different pressures
Xie, Dongsheng
Guo, Hongmin
Yang, Xiangjie
Ma, Tengfei
PHYSICA B-CONDENSED MATTER, 2019, 555 : 112 - 117

← 1 2 3 4 5 →