کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10624233 989585 2016 13 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)xCa1−xB6 solid solution: A first principles study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)xCa1−xB6 solid solution: A first principles study
چکیده انگلیسی
First-principles calculations are performed in this work to study the effects of M (M=Mg, Sr, Ba, La) substitution in CaB6. Both electronic structure and mechanical properties are examined. The current results indicate that the substitution of Ca by M atoms causes the lattice constants to scale linearly with the variation of x. The shear moduli of MxCa1−xB6 are found to be related to the valence d-electron Mulliken charges in the lattice. The hardnesses of M (M=Mg, Ca, Sr, Ba, La)B6 and their solid solution are calculated by analyzing the overlap populations of the B-B bonds in the solid solution system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Ceramics International - Volume 42, Issue 6, 1 May 2016, Pages 6632-6639
نویسندگان
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