Revealing effects of common nonmetallic impurities on the stability and strength of Cu–Sn solder joints: A first-principles investigation. (June 2022)

• Record Type: Journal Article
• Authors: Yang, Ancang; Xiao, Kunxuan; Duan, Yonghua; Li, Caiju; Peng, Mingjun; Shen, Li
• Is Part Of: Vacuum. Volume 200(2022)
• Publication Date: 2022-06
• Subjects: First-principles calculations -- Cu(111)/Cu3Sn(001) interface -- Nonmetallic impurities doping -- Segregation heat -- Tensile strength; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2022.110997
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: Nonmetallic elements can affect the stability and usability of Cu–Sn solder joints intensively. The electronic structure, adhesion work, and tensile strength of Cu(111)/Cu3 Sn(001) interface doping with H, C, O and S have been systematically investigated herein using the first-principles calculations. Cu(Cu)-terminated interface is the most stable among the clean Cu(111)/Cu3 Sn(001) interfaces. In the non-metallic atoms doping Cu(111) surface system, H atom tends to occupy tetrahedral interstitial sites, while C, O and S atoms prefer to octahedral interstitial sites. The calculated segregation heat (Δ G seg ) indicates that H and O atoms tend to stay in the interior, while C and S atoms tend to segregate to the Cu(111)/Cu3 Sn(001) interface. From adhesion works, the order of binding strength is SOct > clean interface > OOct > COct > HTet . Finally, electronic structures of doping systems are analyzed to reveal the effects of nonmetallic impurities on the stability and strength of Cu–Sn solder joints. These results will provide guidance for the design of modified Cu–Sn solder joints. Graphical abstract: Image 1 Highlights: The Cu(Cu)-terminated HCP1 site interface model is the most stable. H and O atoms tend to stay inside; C and S atoms tend to segregate to the interface. The interface binding strength is SOct > clean interface > OOct > COct > HTet . S atoms doping can improve the interfacial connection stability.