Structural and elastic properties of TiN and AlN compounds: first-principles study

Fodil, M; Mounir, A; Ameri, M.; Baltache, H; Bouhafs, B; Al-Douri, Y; Ameri, I

doi:10.2478/s13536-013-0184-7

Artykuł - szczegóły

Tytuł artykułu

Structural and elastic properties of TiN and AlN compounds: first-principles study

Autorzy

Fodil M , Mounir A , Ameri M. , Baltache H , Bouhafs B , Al-Douri Y , Ameri I

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.2478/s13536-013-0184-7

Warianty tytułu

Języki publikacji

Abstrakty

First-principles calculations of the lattice constants, bulk modulus, pressure derivatives of the bulk modulus and elastic constants of AlN and TiN compounds in rock-salt (B1) and wurtzite (B4) structures are presented. We have used the fullpotential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the generalized gradient approximation (GGA) for the exchange-correlation functional. Moreover, the elastic properties of cubic TiN and hexagonal AlN, including elastic constants, bulk and shear moduli are determined and compared with previous experimental and theoretical data. Our results show that the structural transition at 0 K from wurtzite to rock-salt phase occurs at 10 GPa and -26 GPa for AlN and TiN, respectively. These results are consistent with those of other studies found in the literature.

Słowa kluczowe

N-compounds elastic properties first principle calculations

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2014

Tom

Vol. 32, No. 2

Strony

220--227

Opis fizyczny

Bibliogr. 51 poz., tab., wykr.

Twórcy

autor

Fodil M

Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes,BP 89, Sidi-Bel-Abbes, 22000, Algeria

autor

Mounir A

Laboratoire de Physique Quantique de la Mati`ere et de la Mod´elisation Math´ematique (LPQ3M), Facult´e des Sciences,Universit´e de Mascara, Mascara 29000, Algeria

autor

Ameri M.

lttnsameri@yahoo.fr

Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes,BP 89, Sidi-Bel-Abbes, 22000, Algeria

autor

Baltache H

Laboratoire de Physique Quantique de la Mati`ere et de la Mod´elisation Math´ematique (LPQ3M), Facult´e des Sciences,Universit´e de Mascara, Mascara 29000, Algeria

autor

Bouhafs B

Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes,Sidi Bel-Abbes, Algeria

autor

Al-Douri Y

Institute of Nono Electronic Engineering, University Malaysia Perlis,01000 Kangar, Perlis, Malaysia

autor

Ameri I

Department of Physics, Faculty of Exact Sciences, University of Djillali Liabes,Sidi Bel Abbes, 22000, Algeria

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Typ dokumentu

Bibliografia

Identyfikator YADDA

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