Structural, elastic, electronic, phonon and thermal properties of Ir3Ta and Rh3Ta alloys
| Autor: | Gökay Uğur, Ş. Uğur, Nihat Arikan, Osman Örnek |
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| Přispěvatelé: | Kırşehir Ahi Evran Üniversitesi, Eğitim Fakültesi, Matematik ve Fen Bilimleri Eğitimi Bölümü |
| Rok vydání: | 2015 |
| Předmět: |
Bulk modulus
Condensed matter physics ab initio Chemistry Phonon phonons Ab initio Electronic structure electronic density of states electronic structure Condensed Matter Physics Heat capacity Lattice constant band calculations Ab initio quantum chemistry methods first-principles calculations Density functional theory density-functional theory |
| Zdroj: | Philosophical Magazine Letters. 95:392-400 |
| ISSN: | 1362-3036 0950-0839 |
| Popis: | WOS: 000360624800005 We have studied the structural, elastic, electronic, phonon and thermodynamic properties of Ir3Ta and Rh3Ta alloys, using ab initio calculations. For the L1(2) phase, we report the calculated lattice constants, bulk modulus and elastic constants, and these values are compared with previously published values. We also derive the elastic constants from the values of the slopes of the acoustic branches in the phonon dispersion curves. The band structures show that both materials are metallic. The phonon dispersion curves, and their corresponding total and projected densities of states, are obtained using a linear response in the framework of the density functional perturbation theory. The specific heat capacity at constant volume and different temperatures is calculated, and this aspect is discussed using the quasi-harmonic approximation. |
| Databáze: | OpenAIRE |
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