Ag-Ni复合材料界面的第一性原理研究

First Principle Study on the Interface of Ag-Ni Composites

摘要:

采用第一性原理方法分析了Ag(110)、(211)与Ni(110)、(211)的界面结合情况。通过对界面结合能、电荷布居以及界面处的电子结构等研究分析发现，在Ag与Ni界面的结合形式中，以Ag(110)/Ni(211)的界面结合能最高，界面处的电子杂化最为剧烈，其界面结合也是最稳定的

Abstract:

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