Theoretical Prediction of Structural, Elastic and Electronic Properties of M5Si3 (M=Ti, Zr) Compounds
Título del documento: Theoretical Prediction of Structural, Elastic and Electronic Properties of M5Si3 (M=Ti, Zr) Compounds
Revista: Brazilian journal of physics
Base de datos: PERIÓDICA
Número de sistema: 000382323
ISSN: 0103-9733
Autores: 1
1
2
1
2
Instituciones: 1Setif 1 University, Research Unit on Emerging Materials, Setif. Argelia
2Setif 1 University, Faculty of Science, Setif. Argelia
Año:
Periodo: Jun
Volumen: 45
Número: 3
Paginación: 302-307
País: Brasil
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Experimental
Resumen en inglés 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
Disciplinas: Física y astronomía
Palabras clave: 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
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