Yayınlanmış 1 Ocak 2014
| Sürüm v1
Dergi makalesi
Açık
Structural and elastic properties of TiN and AlN compounds: first-principles study
Oluşturanlar
- 1. Univ Djillali Liabes Sidi Bel Abbes, Lab Physicochem Adv Mat, Sidi Bel Abbes 22000, Algeria
- 2. Univ Mascara, Fac Sci, Lab Phys Quant Mat & Modelisat Math LPQ3M, Mascara 29000, Algeria
- 3. Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Modeling & Simulat Mat Sci Lab, Sidi Bel Abbes, Algeria
- 4. Univ Malaysia Perlis, Inst Nono Elect Engn, Kangar 01000, Perlis, Malaysia
- 5. Univ Djillali Liabes Sidi Bel Abbes, Fac Exact Sci, Dept Phys, Sidi Bel Abbes 22000, Algeria
Açıklama
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.
Dosyalar
bib-25946e8d-9e85-4fa6-a720-cb223f45d07a.txt
Dosyalar
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