کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1563453 | 999610 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study on the physical properties of CoN3 and RhN3 with skutterudite structure
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
The elastic and electronic properties of hypothetical CoN3 and RhN3 with cubic skutterudite structure were studied by first principles calculations based on density functional theory. By choosing different initial geometries, two local minima or modifications were located on the potential energy surface, termed as modifications I and II. Both compounds are mechanically stable. For each compound, modification I is lower in energy than II. Thermodynamically stable phases can be achieved by applying pressures. Modification II is lower in energy than I at above 50Â GPa for both compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 43, Issue 3, September 2008, Pages 495-500
Journal: Computational Materials Science - Volume 43, Issue 3, September 2008, Pages 495-500
نویسندگان
Zhijian Wu, Jian Meng,