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Structural and elastic properties of TiN and AlN compounds: first-principles study |
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| Authors: | Meriem Fodil Amine Mounir Mohammed Ameri Hadj Baltache Bachir Bouhafs Y. Al-Douri Ibrahim Ameri |
| Affiliation: | 1. Laboratory Physico-Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes, 22000, Algeria 2. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara, 29000, Algeria 3. Modeling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, Sidi Bel-Abbes, Algeria 4. Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia 5. Department of Physics, Faculty of Exact Sciences, University of Djillali Liabes, Sidi Bel Abbes, 22000, Algeria |
| Abstract: | 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. |
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