| Journal: | Brazilian journal of physics |
| Database: | PERIÓDICA |
| System number: | 000382323 |
| ISSN: | 0103-9733 |
| Authors: | Chihi, T1 Fatmi, M1 Ghebouli, B2 Ghebouli, M.A1 Bouhemadou, A2 |
| Institutions: | 1Setif 1 University, Research Unit on Emerging Materials, Setif. Argelia 2Setif 1 University, Faculty of Science, Setif. Argelia |
| Year: | 2015 |
| Season: | Jun |
| Volumen: | 45 |
| Number: | 3 |
| Pages: | 302-307 |
| Country: | Brasil |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Experimental |
| English abstract | Structural, elastic, electronic and mechanical properties of the M5Si3 (M=Ti, Zr) compounds with (Mn5Si3) 16H crystal structure have been studied with respect to pressure. Our computational method is based on a pseudo-potential plane-wave (PP-PW) method. The exchange correlation has been treated using the generalized gradient approximation (GGA) in order to work out the densities of states. Groundstate quantities, such as lattice parameter and bulk modulus, have been evaluated, as well as elastic constants and their pressure derivative. Elastic constants and their pressure dependence have been calculated. Also, bulk and shear moduli, Young’s modulus and Poisson’s ratio for ideal polycrystalline phases have been derived |
| Disciplines: | Física y astronomía |
| Keyword: | Física de materia condensada, Compuestos intermetálicos, Estructura cristalina, Cálculos ab initio, Propiedades mecánicas, Estructura de bandas |
| Keyword: | Physics and astronomy, Condensed matter physics, Intermetallic compounds, Crystal structure, Ab initio calculations, Mechanical properties, Band structure |
| Full text: | Texto completo (Ver HTML) |
