Insights into the atomic scale structure, bond characteristics and wetting behavior of Cu(001)/Cu6Sn5(110) interface: A first-principles investigation. (May 2021)

• Record Type: Journal Article
• Authors: Yang, Wenchao; Wu, Jingwu; Pang, Mingjun; Zhan, Yongzhong
• Is Part Of: Vacuum. Volume 187(2021)
• Publication Date: 2021-05
• Subjects: First-principles -- Interfacial atomic structure -- Interfacial energy -- Contact angles -- Density of states -- Interface; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2021.110103
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: The atomic scale structure, interfacial bond characteristics and wetting behavior of Cu(001)/Cu6 Sn5 (110) interface have been investigated by means of first-principles calculations. It is revealed that the surface energies of Cu(001) and Cu6 Sn5 (110) surface with more than five layers can be converged to 1.45 J/m 2 and 0.50 J/m 2, respectively. It can be concluded that the Interface V, which the Cu atoms of the Cu(001) side are located on the hollow position of the Cu6 Sn5 (110) side, is the most stable configuration with the smallest interfacial distance, the largest adhesion work and the lowest interfacial energy. The contact angles of five interface configurations were also calculated. The analysis of density of states, electronic density difference, and Mulliken population indicated that the bond characteristics of Cu(001)/Cu6 Sn5 (110) interface are mainly composed of Sn–Cu and Cu–Cu covalent bonds. Highlights: The Cu(001)/Cu6 Sn5 (110) interface models with two configurations were investigated using DFT. The surface energies of Cu(001) surface and Cu6 Sn5 (110) surface are calculated to be 1.45 J/m 2 and 0.50 J/m 2, respectively. The Interface V is more stable configuration by the results of the adhesion work and interface energy. The contact angles of five interface models are also evaluated.