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

Structural and electronic properties of recently synthesized layered MAX ceramics Cr2GeC, V2GeC and their substitutional solid solution alloy (Cr1-xVx)(2)GeC 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)(2)GeC has larger rigidity than the end compounds suggesting that this alloy may have higher hardness. (c) 2013 Elsevier B.V. All rights reserved.