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Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

100%
Bouhemadou A.
Open Physics
|
2009
|
vol. 7
|
issue 4
753-761
EN
Using First-principle calculations, we have studied the structural, electronic and elastic properties of M2TlC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structures show that all three materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M d-C p and M d-Tl p hybridizations. The M d-C p bonds are lower in energy and stiffer than M d-Tl p bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus and Poisson’s ratio for ideal polycrystalline M2TlC aggregates. We estimated the Debye temperature of M2TlC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti2TlC, Zr2TlC, and Hf2TlC compounds that requires experimental confirmation.
2
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Manufacturing of Al Alloy Matrix Composite Materials Reinforced with MAX Phases

86%
Dmitruk A., Naplocha K.
Archives of Foundry Engineering
|
2018
|
issue 2
3
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A Comparative Study of the Feasibility of Cellular MAX Phase Preforms Formation by Microwave-Assisted SHS and SPS Techniques

86%
Dmitruk A., Lagos M., Naplocha K., Egizabal P., Dmitruk A., Lagos M., Naplocha K., Egizabal P.
Archives of Metallurgy and Materials
|
2020
|
vol. 65
|
issue 2
4
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A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

86%
Mebrek M., Mokaddem A., Doumi B., Yakoubi A., Mir A.
Acta Physica Polonica A
|
2018
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vol. 133
|
issue 1
76-81
EN
In this study, we have investigated the structural, electronic, and elastic properties of the M₂CdC (M = Ta, Zr, and Hf) MAX phases, using the first-principle methods based on the density functional theory. The calculated formation energies revealed that these compounds are thermodynamically stable in the hexagonal MAX phase. The stability is confirmed by the elastic constants and the conditions of mechanical stability criterion. Also, we have determined the bulk and shear modules of the Young modulus and the Poisson coefficient. The band structures indicate that the three materials are electrically conductive. The chemical bond in M₂CdC is covalent-ionic in nature with the presence of metallic character. For the density of states the hybridization peak between M d and C p occurs in the lower energy range. We have found that there is no gap for these materials due to the existence of a maximum peak of DOS around Fermi level.
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