کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5364850 1388321 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ni/Ni3Al interface: A density functional theory study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ni/Ni3Al interface: A density functional theory study
چکیده انگلیسی

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/Ni3Al thin film were studied using first principle calculations. Simulated results indicated that Ni and Al atoms in γ′ phase preferred to place in the hollow site of Ni atoms in γ phase. In hollow site models, 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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 255, Issue 6, 1 January 2009, Pages 3669-3675
نویسندگان
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