First principles study of Fe-Zn intermetallic compounds
Zinc infiltration technology is a green and environmentally friendly process that can effectively improve the lifespan of power fittings.The main reason for this is the generation of a series of Fe-Zn intermetallic compounds during the zinc infiltration process.Currently,there is a lack of theoretical research on Fe-Zn intermetallic compounds.This research systematically studied the density of states and elastic properties in ζ(FeZn13),δ1(FeZn10),Γ(Fe4Zn9)and FeZn by first principles calculation method based on density functional theory(DFT).The Voigt Reuss Hill model was used to calculate the bulk modulus,shear modulus,and other elastic moduli.Subsequently,the hardness and density of states of various FeZn phases were calculated.The results show that FeZn phase has the best ductility and the lowest hardness.The hardness of Fe4Zn9 phase is the highest,reaching 10.17 GPa.According to the density of states diagram(DOS),the electronic structure of Fe-Zn intermetallic compound phases exhibits metal bonding characteristics,thus possessing good conductivity,with Fe3Zn10 phase having the best conductivity.This study can provide theoretical basis and technical support for improving the stability of the zinc coating.
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