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

• Published in: Vacuum 2021-05, Vol.187, p.110103, Article 110103
• Main Authors: Yang, Wenchao, Wu, Jingwu, Pang, Mingjun, Zhan, Yongzhong
• Format: Article
• Language: English
• Subjects: Contact angles; Density of states; First-principles; Interface; Interfacial atomic structure; Interfacial energy
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/j.vacuum.2021.110103

The atomic scale structure, interfacial bond characteristics and wetting behavior of Cu(001)/Cu6Sn5(110) interface have been investigated by means of first-principles calculations. It is revealed that the surface energies of Cu(001) and Cu6Sn5(110) surface with more than five layers can be converged to 1.45 J/m2 and 0.50 J/m2, 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 Cu6Sn5(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)/Cu6Sn5(110) interface are mainly composed of Sn–Cu and Cu–Cu covalent bonds. •The Cu(001)/Cu6Sn5(110) interface models with two configurations were investigated using DFT.•The surface energies of Cu(001) surface and Cu6Sn5(110) surface are calculated to be 1.45 J/m2 and 0.50 J/m2, 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.