<abstract xml:lang="en" xmlns="http://www.w3.org/1999/xhtml"><p>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.</p></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.

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

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

Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara, 29000, Algeria

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

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

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

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

First-principles calculations of the lattice constants, bulk modulus, pressure derivatives of the bulk modulus and elastic constants of AlN and TiN compounds...

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

Online veröffentlicht: 22. Juli 2014

Seitenbereich: 220 - 227

DOI: https://doi.org/10.2478/s13536-013-0184-7

Schlüsselwörter
N-compounds, elastic properties, first-principle calculations

© 2014 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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

Online veröffentlicht: 22. Juli 2014

Seitenbereich: 220 - 227

DOI: https://doi.org/10.2478/s13536-013-0184-7

SchlüsselwörterN-compounds, elastic properties, first-principle calculations

© 2014 Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Schlüsselwörter
N-compounds, elastic properties, first-principle calculations