کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714119 | 1025569 | 2012 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structure, bonding and stability of semi-carbides M2C and sub-carbides M4C (M=V, Cr, Nb, Mo, Ta, W): A first principles investigation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional theory within the generalized gradient approximation (GGA) is used to investigate the electronic structure and formation energies of semi-carbides M2C and sub-carbides M4C (where M=V, Cr, Nb, Mo, Ta and W). Our results show that M2C carbides are more stable than M4C. Total and partial densities of states were obtained and analyzed systematically for these phases. Moreover, the bonding nature of M2C polymorphs is studied from the point of view of the Quantum Theory of Atoms in Molecules (QTAIM). It is found that inter-atomic interactions in these carbides are of mixed type including ionic, covalent and metallic components.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 18, 15 September 2012, Pages 3833-3838
Journal: Physica B: Condensed Matter - Volume 407, Issue 18, 15 September 2012, Pages 3833-3838
نویسندگان
F.Z. Abderrahim, H.I. Faraoun, T. Ouahrani,