کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1561134 | 1513935 | 2013 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principle calculations of MAX ceramics Cr2GeC, V2GeC and their substitutional solid solutions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
Structural and electronic properties of recently synthesized layered MAX ceramics Cr2GeC, V2GeC and their substitutional solid solution alloy (Cr1âxVx)2GeC are examined using first principal density functional calculations. The Full Potential Linear Augmented Plane Waves (FP-LAPW) method was used in the framework of Density Functional Theory (DFT). Electronic densities of states, energy band structures and electronic charge densities have been calculated to analyze the bonding nature which was found to be metallic with covalent and ionic character. It is found that the magnetic moment of Cr2GeC decreases progressively with increasing vanadium content. Bulk modulus calculation shows that middle composition (Cr0.5V0.5)2GeC has larger rigidity than the end compounds suggesting that this alloy may have higher hardness.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 74, June 2013, Pages 40-49
Journal: Computational Materials Science - Volume 74, June 2013, Pages 40-49
نویسندگان
H.I. Faraoun, F.Z. Abderrahim, C. Esling,