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Stability, electronic structure, mechanical and thermodynamic properties of Fe-Si binary compounds

Wu, Jing ; Chong, XiaoYu ; Jiang, YeHua ; Feng, Jing

Journal of alloys and compounds, 2017-02, Vol.693, p.859-870 [Periódico revisado por pares]

Lausanne: Elsevier B.V

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Título:
Stability, electronic structure, mechanical and thermodynamic properties of Fe-Si binary compounds
Autor: Wu, Jing ; Chong, XiaoYu ; Jiang, YeHua ; Feng, Jing
Assuntos: Anisotropy ; Bulk modulus ; Chemical bonding behavior ; Chemical bonds ; Density distribution ; Density of states ; Disilicides ; Elastic properties ; Electron density ; Electronic structure ; Enthalpy ; Entropy of formation ; First principles calculations ; Heat conductivity ; Heat transfer ; High temperature ; Intermetallic ; Intermetallic compounds ; Iron compounds ; Mathematical analysis ; Mechanical properties ; Modulus of elasticity ; Planes ; Semiconductors ; Silicide ; Silicon compounds ; Specific heat ; Stress concentration ; Stress-strain curves ; Structural stability ; Thermal conductivity ; Thermodynamic properties ; Thermodynamics
É parte de: Journal of alloys and compounds, 2017-02, Vol.693, p.859-870
Descrição: The stability, electronic structure, mechanical and thermodynamic properties of Fe11Si5, Fe2Si, Fe5Si3 (with the Mn5Si3 structure), FeSi, α-FeSi2 and β-FeSi2 (orthorhombic) were systematically investigated by first-principles calculation. Fe2Si, FeSi and β-FeSi2 are thermodynamically stable intermetallic compounds. The electronic structures and chemical bonding were analyzed by the density of states (DOS) and the electron density distribution map. The stress-strain method was used to calculated elastic constants. The mechanical modulus, such as the bulk modulus (B), shear modulus (G) and Young's modulus (E) were discussed. FeSi has the largest shear modulus and Young's modulus as 188.6 GPa and 457.9 GPa, respectively. The ratio of B/G was used as an indicator for the ductility or brittleness of the compounds. The anisotropic index, three-dimensional (3D) surface contour and planar projections on (001) and (110) planes were used to reveal the anisotropy of Young's modulus. Furthermore, the heat capacity and minimum thermal conductivity were studied. Fe11Si5 has the smallest thermal conductivity with 1.81 W m−1K−1. Moreover the temperature-dependent formation enthalpy and entropy were discussed, and the two thermodynamic parameters indicate high temperature decrease the thermodynamic stability of Fe-Si binary compounds. •The relationship between the mechanical properties and electronic structure is illustrated.•The anisotropy of Young's modulus is studied using the 3D surface contours.•The low temperature heat capacity and the isochoric heat capacity are discussed.
Editor: Lausanne: Elsevier B.V
Idioma: Inglês

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Stability, electronic structure, mechanical and thermodynamic properties of Fe-Si binary compounds

Wu, Jing ; Chong, XiaoYu ; Jiang, YeHua ; Feng, Jing

Lausanne: Elsevier B.V

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