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
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Ab initio study on the physical properties of CoN3 and RhN3 with skutterudite structure
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 50 GPa for both compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 43, Issue 3, September 2008, Pages 495-500
نویسندگان
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