| Journal: | Mexican journal of materials science and engineering |
| Database: | PERIÓDICA |
| System number: | 000393555 |
| ISSN: | 0187-5779 |
| Authors: | Aguayo, A1 Murrieta, G1 |
| Institutions: | 1Universidad Autónoma de Yucatán, Facultad de Matemáticas, Mérida, Yucatán. México |
| Year: | 2015 |
| Volumen: | 2 |
| Number: | 2 |
| Pages: | 33-37 |
| Country: | México |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Aplicado, descriptivo |
| English abstract | We have investigated elastic and thermodynamic properties of strontium vanadate (SrVO3), by calculating their elastic constants within the density functional theory scheme. We present calculations of the elastic constants performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential. From the elastic strain tensor we estimate the bulk moduli, Young’s moduli, Poisson’s ratios and sound velocities of polycrystalline samples. In addition, using the Debye–Gruneisen theory we obtain estimates for the Debye temperatures, specific heats ¨ and linear thermal expansion coefficients. Theoretical and experimental values are in reasonable agreement where experimental data are available. Overall, our results show that density-functional calculations can indeed substitute for explicit measurements of monocrystalline materials |
| Disciplines: | Ingeniería |
| Keyword: | Ingeniería de materiales, Vanadato de estroncio, Propiedades termodinámicas, Constantes elásticas, Celdas de combustible |
| Keyword: | Engineering, Materials engineering, Strontium vanadate, Thermodynamical properties, Elastic constants, Fuel cells |
| Full text: | Texto completo (Ver PDF) |
