First-principles calculations to investigate the structural stability, electronic and mechanical properties of CuGa 2 and Cu 9 Ga 4

doi:10.1016/j.mtcomm.2024.108711

IMR OpenIR

	First-principles calculations to investigate the structural stability, electronic and mechanical properties of CuGa 2 and Cu 9 Ga 4
	Guo, Shihao 1; Huang, Yaoxuan 1; Wang, Li 1; Gao, Zhaoqing 2,3; Wang, Yunpeng 1; Ma, Haitao 1
通讯作者	Wang, Yunpeng(yunpengw@dlut.edu.cn) ; Ma, Haitao(htma@dlut.edu.cn)
	2024-06-01
发表期刊	MATERIALS TODAY COMMUNICATIONS
卷号	39 页码:9
摘要	This paper aims to evaluate the service reliability of intermetallic compounds (IMCs) in Cu-Ga joints. It accomplished this by calculating the thermodynamic and mechanical properties of CuGa 2 and Cu 9 Ga 4 , which are common IMCs in Cu-Ga low temperature interface reaction, based on the first-principles calculation. According to the calculation results of enthalpy of formation and binding energy, both CuGa 2 and Cu 9 Ga 4 are thermodynamically stable, and Cu 9 Ga 4 exhibits superior thermodynamic stability compared to CuGa 2 . The mechanical properties of Cu 9 Ga 4 are better than CuGa 2 , with larger bulk modulus, shear modulus and Young ' s modulus. By comparing the elastic modulus with that of IMCs of Cu-Sn system, Cu 9 Ga 4 shows larger elastic modulus than eta ' -Cu 6 Sn 5 and smaller than Cu 3 Sn. In addition, Cu 9 Ga 4 exhibits excellent toughness. By fitting the thermal expansion coefficients of Cu, CuGa 2 and Cu 9 Ga 4 , the result shows that the thermal expansion coefficients of Cu and Cu 9 Ga 4 are better matched. Additionally, the rapid volume expansion of CuGa 2 weakens the interaction force between its atoms, resulting in a faster decay of its bulk modulus. The prediction of the mechanical properties of Cu-Ga compounds provides a deeper understanding of their properties and is important for the understanding of the feasibility of low-temperature brazing of Cu-Ga soldering systems.
关键词	Intermetallic compounds Elastic modulus First-principles calculations Low-temperature brazing Micro-interconnection
DOI	10.1016/j.mtcomm.2024.108711
收录类别	SCI
语种	英语
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001225183500001
出版者	ELSEVIER
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/186132
专题	中国科学院金属研究所
通讯作者	Wang, Yunpeng; Ma, Haitao
作者单位	1.Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116000, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Guo, Shihao,Huang, Yaoxuan,Wang, Li,et al. First-principles calculations to investigate the structural stability, electronic and mechanical properties of CuGa 2 and Cu 9 Ga 4[J]. MATERIALS TODAY COMMUNICATIONS,2024,39:9.
APA	Guo, Shihao,Huang, Yaoxuan,Wang, Li,Gao, Zhaoqing,Wang, Yunpeng,&Ma, Haitao.(2024).First-principles calculations to investigate the structural stability, electronic and mechanical properties of CuGa 2 and Cu 9 Ga 4.MATERIALS TODAY COMMUNICATIONS,39,9.
MLA	Guo, Shihao,et al."First-principles calculations to investigate the structural stability, electronic and mechanical properties of CuGa 2 and Cu 9 Ga 4".MATERIALS TODAY COMMUNICATIONS 39(2024):9.