An ab initio prediction study of the electronic structure and elastic properties of V3GeC2

作者：Ying, Guobing^*; Ma, Fengchen; Su, Lin; He, Xiaodong; Zhang, Cheng; Dai, Zhonghua; Luo, Hong; Du, Shanyi; Wang, Cheng

来源：Processing and Application of Ceramics, 2017, 11(2): 82-86.

DOI：10.2298/PAC1702082Y

• V3GeC2
• first-principle calculation
• electronic structure
• elastic properties

The electronic structure and elastic properties of the ternary layered carbide V3GeC2 were investigated by the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. It is found that the computed P6(3)/mmc lattice constants and internal coordinates are a = 2.9636 angstrom, c = 17.2256 angstrom and zV(2) = 0.1325, zC = 0.5712, respectively. The predictable cohesive energy of V3GeC2 reflects that it could be a stable M(n+1)AX(n) phase like Ti3GeC2 and V2GeC, while the band structure shows that the V3GeC2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V3GeC2 exhibits potential anisotropic elastic properties, as well as self-lubricating and ductile behaviour, related to the V-Ge bonds being relatively weaker than the V-C bonds.

• 出版日期2017
• 单位河海大学; 哈尔滨工业大学