First Principle Study on the Interface of Ag-Ni Composites

The interface combinations between Ag(110), (211) and Ni(110), (211) were studied by the first-principle based on the density functional theory calculations. The interface bonding energy, charge population and electronic structure were investigated. It is found that among all the combinations the interface bonding energy and electron hybridization reach the maximum values at Ag(100)-Ni(211) interface, and this interface combination is the most stable.