First principle calculations of MAX ceramics Cr₂GeC, V₂GeC and their substitutional solid solutions

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• 作者：H.I. Faraoun^a ; F.Z. Abderrahim^a ; C. Esling^b ; ^c ;
• 关键词：Ab initio calculations ; MAX phases Cr2GeC ; V2GeC and (Cr1&minus ; xVx)2 GeC ; Structural and electronic properties
• 刊名：Computational Materials Science
• 出版年：2013
• 出版时间：June, 2013
• 年：2013
• 卷：74
• 期：Complete
• 页码：40-49
• 全文大小：3476 K

文摘

Structural and electronic properties of recently synthesized layered MAX ceramics Cr₂GeC, V₂GeC and their substitutional solid solution alloy (Cr_1?xV_x)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 (Cr_0.5V_0.5)₂GeC has larger rigidity than the end compounds suggesting that this alloy may have higher hardness.