First-principles study of the structural, electronic, and elastic properties of Sc2SiX (X=C, N)
Document title: First-principles study of the structural, electronic, and elastic properties of Sc2SiX (X=C, N)
Journal: Revista mexicana de física
Database: PERIÓDICA
System number: 000447215
ISSN: 0035-001X
Authors: 1
1
1
1
Institutions: 1Centre Universitaire Nour Bachir El-Bayadh, Al-Bayd. Argelia
Year:
Season: May-Jun
Volumen: 67
Number: 3
Pages: 500-508
Country: México
Language: Inglés
Document type: Artículo
Approach: Analítico, teórico
English abstract Using ab-initio calculations, we studied the structural, elastic, and electronic properties of Sc2SiX compounds with, (X=C, N). The negative formation energy and the positive cohesive energy indicate that these compounds are energetically stable and can be synthesized in normal conditions. Sc2SiC and Sc2SiN compounds are mechanically stable, estimated by the individual elastic constants. Elastic constants and modulus increase when C is substituted by N. The elastic anisotropy in Sc2SiC is high compared to Sc2SiN. Both nanolaminates are fragile in nature. Sc2SiC is more conductive than Sc2SiN. The calculated electron band structures and the density of states imply that the chemical bond in two compounds is a combination of covalent, ionic, and metallic nature. The main factors governing the electronic properties are the hybrid states Sc- 3d, Si-3p, and C -2p and the bond (p-d) stabilizes the structure. Fermi’s surface characteristics have been studied for the first time, which are changed when replacing N by C. Based on the estimate of the total energy, we conclude that the replacement of C by N will lead to a stabilization of the hexagonal structure and a decrease of the metallic support
Disciplines: Física y astronomía
Keyword: Física,
Fases MAX,
Cálculos ab-initio,
Propiedades estructurales,
Propedades electrónicas,
Propiedades elásticas
Keyword: Physics,
MAX phases,
Ab-initio calculations,
Structural properties,
Electronic properties,
Elastic properties
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