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

Faraoun, H.I.; Abderrahim, F.Z.; Esling, Claude

doi:10.1016/j.commatsci.2013.03.005

Cited by 13 publications

(2 citation statements)

References 35 publications

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“…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].…”

Section: Introductionmentioning

confidence: 99%

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

Liu

et al. 2021

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Nb-Si-C thin films were deposited onto Si(001) substrates by radio frequency (RF) magnetron sputtering using individual Nb, Si, and C targets. The effects of varying the sputtering power on the phase composition of the new thin films were studied. The structure, chemical components, and morphology of the thin films were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, and atomic force microscopy. The experimental results and first-principles calculations indicate that a new MAX phase (Nb4SiC3) can be synthesized at a sputtering power of 65 W. The four-point probe test showed that the resistivity of the film containing Nb4SiC3 phase was 0.99 μΩ·m. A nano-indentation test showed that the hardness of the film containing Nb4SiC3 phase was 15 GPa, and the elastic modulus was 200 GPa.

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Section: Introductionmentioning

confidence: 99%

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

Liu

et al. 2021

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“…Recently, much attention has been devoted to the M n+1 AX n phases (M = early transition metal, A = IIIA or IVA element, X = C and/or N) due to their promising combination of the merits of both metals and ceramics [1][2][3][4][5][6][7]. Experimental and theoretical studies on the synthesis and properties of M n+1 AX n phases, both bulk materials and films, attracted great interest [8][9][10]. Subsequently, many new phases have recently been experimentally and theoretically studied, e.g.…”

Section: Introductionmentioning

confidence: 99%

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

Ying

et al. 2017

PAC

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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.

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