A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases

• Authors: M. Mebrek , A. Mokaddem , B. Doumi , A. Yakoubi , A. Mir
• Languages of publication: EN

Abstracts

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.

Keywords

EN

MAX phases; ab initio; structural properties; electronic properties; elastic properties; crystal structure

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 1
• Pages: 76-81

Dates

published

2018-01

received

2017-07-19

(unknown)

2017-10-21

Contributors

author

M. Mebrek

• Laboratoire 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
• Centre Universitaire Nour Bachir El Bayadh, 32000 El Bayadh, Algeria

author

A. Mokaddem

• Centre Universitaire Nour Bachir El Bayadh, 32000 El Bayadh, Algeria

author

B. Doumi

• Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Sa "ıda, 20000 Sa "ıda, Algeria

author

A. Yakoubi

• Laboratoire 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

author

A. Mir

• Faculty of Physics, Department of Science and Technology, Relizane University Centrer CUR, 48000 Relizane, Algeria

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Identifiers

DOI

10.12693/APhysPolA.131.76