A Novel Theoretical Study of Elastic and Electronic Properties of M2CdC (M = Zr, Hf, and Ta) MAX Phases |
| M. Mebreka,b, A. Mokaddem b, B. Doumi c, A. Yakoubi a and A. Mir d
aLaboratoire d'Etude des Matériaux et Instrumentations Optiques, Département Matériaux et Développement Durable, Faculté des Sciences Exactes, Université Djillali Liabčs de Sidi Bel-Abbès, 22000, Algeria bCentre Universitaire Nour Bachir El Bayadh, 32000 El Bayadh, Algeria cFaculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saïda, 20000 Saïda, Algeria dFaculty of Physics, Department of Science and Technology, Relizane University Centrer CUR, 48000 Relizane, Algeria |
| Received: July 19, 2017; In final form: October 21, 2017 |
| Full Text PDF |
| 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. |
DOI: 10.12693/APhysPolA.133.76 Topics: MAX phases, ab initio calculations, structural properties, electronic properties, elastic properties, crystal structure |