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Naji, M. |
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Motta, Antonella |
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Aletan, Dirar |
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Mohamed, Tarek |
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Ertürk, Emre |
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Taccardi, Nicola |
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Petrov, R. H. | Madrid |
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Bih, L. |
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Casati, R. |
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Kočí, Jan | Prague |
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Ali, M. A. |
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Rančić, M. |
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Ollier, Nadège |
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Azevedo, Nuno Monteiro |
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Landes, Michael |
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Roknuzzaman, M.
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article
Structural, elastic and electronic properties of nitride Ti2CdN phase in comparison with the carbide Ti2CdC phase from first-principles study
Abstract
<p>First-principles studies were conducted to investigate the structural, elastic and electronic properties of the Cd-containing synthesized MAX phase Ti<sub>2</sub>CdC in comparison with the predicted phase Ti<sub>2</sub>CdN. Our calculations show that the substitution of C by N in Ti<sub>2</sub>CdC mostly affects the lattice constant c; the lattice constant a remains almost unchanged. All the elastic constants and moduli increase when C is replaced by N. In comparison with the Ti<sub>2</sub>CdN phase, Ti<sub>2</sub>CdC is more compressible along the c-axis. The elastic anisotropy in Ti<sub>2</sub>CdC is higher in comparison with Ti<sub>2</sub>CdN. Both the two nanolaminates are brittle in nature. The calculated electronic band structures and density of states imply that the chemical bonding in these two compounds is a combination of covalent, ionic and metallic nature. Electrically, Ti<sub>2</sub>CdC is more conducting than Ti<sub>2</sub>CdN.</p>