Ag-Ni复合材料界面的第一性原理研究

稀有金属材料与工程, 2010, 39(8): 1339-1343.

Ag-Ni复合材料界面的第一性原理研究

1.中南大学,湖南,长沙,410083;昆明贵金属研究所,云南,昆明,650106

2.昆明贵金属研究所,云南,昆明,650106

3.昆明贵金属研究所,云南,昆明,650106

4.昆明贵金属研究所,云南,昆明,650106

基金项目: Candidates of the Young and Middle Aged Acadamic Leaders of Yunnan Province(2006py01-42) Key Foundational Technology Development of Yunnan Academic Institutes(2002KFZX-31)

关键词：金属材料 , Ag/Ni复合材料 , 第一性原理 , 界面

First Principle Study on the Interface of Ag-Ni Composites

Guan Weiming ^1, , Pan Yong ^2, , Zhang Kunhua ^3, , Guo Junmei ^4,

1.中南大学,湖南,长沙,410083;昆明贵金属研究所,云南,昆明,650106

2.昆明贵金属研究所,云南,昆明,650106

3.昆明贵金属研究所,云南,昆明,650106

4.昆明贵金属研究所,云南,昆明,650106

Keywords： metal materials , Ag/Ni composite , first principle , interface

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.

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.

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