The atomic-scale structure, stability, and bonding characteristics of Ag(224)/Ag3Sn(002) interfaces based on the first-principles calculation
Source abstract
Abstract
Ag3Sn plays a connecting role in the bonding between a Sn-based solder and an Ag substrate due to its excellent connectivity performance. Therefore, it is particularly important to explore the Ag3Sn/Ag interface. The binding energies, interfacial energies, wetting behaviors, electronic structures, and interfacial bonding properties of fourteen Ag(2̄2̄4)/Ag3Sn(002̄) interfaces were investigated by using the first-principles calculation. The layer spacing convergence results show that an eight-layered Ag(2̄2̄4) surface and a nine-layered Ag3Sn(002̄) surface are enough thick to be chosen for the interface models. The calculated results showed that the surface energies are 0.91 , 0.91–0.96, and 0.70–0.75 J/m2 for the Ag(2̄2̄4) surface, Ag3Sn(002̄) surface I, and Ag3Sn(002̄) surface II, respectively. It is shown that the interface I (A-Sb) configuration is the most stable structure with the largest adhesion work and the smallest interface energy. The calculation results for the contact angle indicated that the interface I (A-Sb) configuration exhibits good wettability. The density of states and electron difference density were calculated for the four most representative interfacial configurations. In addition, the results showed that the main bonding characteristic of the interface I (A-Sb) configuration is composed of Ag–Sn and Ag–Ag covalent bonds.
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Research context
OpenAlex topics: Surface and Thin Film Phenomena · Graphene research and applications · Semiconductor materials and interfaces
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, and School of Resources, Environment and Materials, Guangxi University 1 , Nanning 530004,
SAIC-GM-Wuling Automobile Co., Ltd. 2 , Liuzhou, Guangxi 545007,
Beijing Institute of Control and Electronic Technology 3 , Beijing 102627,
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