Applied Surface Science
The optimal geometries, mechanical and thermal properties, and electronic structures of the three low index (0 0 1), (1 1 0), (1 1 1) Ni/Ni(3)Al thin film were studied using first principle calculations. Simulated results indicated that Ni and Al atoms in gamma' phase preferred to place in the hollow site of Ni atoms in g phase. In hollow sitemodels, electronic states affected by interface localize within 2 atomic layers. While the top site model, electronic states localize within 3 atomic layers. It is also found that hollow site (1 1 0) interface has the best mechanical properties. Hollow site (0 0 1) interface is the most easily formed interface, which has the best thermodynamic properties. (C) 2008 Elsevier B. V. All rights reserved.
关键词:
First-principle;Interface;Electronic structure;metallic multilayers;gamma'-phase;energy;ni;al;mechanisms;crystal
