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

Abstract

The electronic structure and elastic properties of the ternary layered carbide V 3 GeC 2 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 Å, c = 17.2256 Å and z V 2 = 0.1325, z C = 0.5712, respectively. The predictable cohesive energy of V 3 GeC 2 reflects that it could be a stable M n+1 AX n phase like Ti 3 GeC 2 and V 2 GeC, while the band structure shows that the V 3 GeC 2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V 3 GeC 2 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.

Mechanical properties of phase-pure bulk Ta4AlC3 prepared by spark plasma sintering and subsequent heat treatment

“…The MAX phases have attracted significant research attention not only because of the unusual combination of both metallic and ceramic properties, but also for other significant extraordinary properties [11][12][13][14][15][16][17]. In general, among them, M [12,14], A [11,13] and/or X [15,16] site solutions, nanolayered behaviour [18,19] and selected etched precursors for MXenes [20][21][22][23] make MAX phases significantly different from other materials.…”

Deposition of Nb-Si-C Thin Films by Radio Frequency Magnetron Sputtering

“…In recent years, many researchers have used computational materials science to predict the stability of MAX phase and their properties. The most widely used of these is density functional theory (DFT) [26][27][28][29]. According to DFT, in the Nb-Si-C system, only Nb 4 SiC 3 is stable [30].…”