Affiliation:
1. Faculty of Materials Science and Engineering/Key Laboratory of Advanced Materials of Yunnan Province Kunming University of Science and Technology Kunming 650093 China
2. West Yunnan University of Applied Sciences Dali 671006 China
3. Nanchong Fuhai Science and Technology Co. Nanchong Nanchong 637000 China
4. Guilin Electric Appliance Research Institute Co. LTD Guilin 54104 China
Abstract
AbstractThe interfacial bonding state between each oxide and the silver matrix in AgCuOIn2O3SnO2 electrical contact materials remains unclear. To address this, first‐principles calculations using density‐functional theory are employed to establish the low‐index surfaces of Ag and SnO2 and perform convergence tests. Computational results reveal that the Ag (111) surface and the SnO2(110)‐O surface exhibit the highest stability among their respective low‐index surfaces. Consequently, these surfaces are chosen to form the interfacial model, and their atomic structure, adhesion work, and interfacial energies are systematically analyzed. The results demonstrate that the stability and interfacial bonding strength of the Ag(111)/SnO2(110)‐O interface are high, exhibiting metallic properties and strong conductivity. Moreover, at an interface spacing of d0 = 2.4 Å, the interface stability is optimal. The redistribution of charge at the interface induces significant changes in the local atomic density of states, particularly noticeable in the Ag and O atoms. Additionally, the Ag/SnO2 interface is predominantly bonded through ionic interactions, contributing to its robust bonding.