Abstract
The adsorption behavior of oxygen on Zr41.2Ti13.8Cu12.5Ni10Be22.5 (Vit1) (001) and Zr (110) surfaces is studied by DFT First-principles calculations method. In addition, electrochemical corrosion and wear tests were used to study the corrosion and wear mechanism of Zr41.2Ti13.8Cu12.5Ni10Be22.5 (Vit1) and Zr-1. The results indicate that the absorption energies of O at the top of Ti and Zr atoms are larger that of O at top of Cu and Ni atoms, which indicates that O at Ti and Zr atoms is more stable than that of O at Cu and Ni atoms. The O-Zr covalent bond formed by O adsorption on the Zr(110) surface has a maximum layout (0.24) at the bridge site, and the covalent bond formation is stronger and the adsorption is more stable. The corrosion current density of Vit1 is lower than that of Zr-1. The passivation film formed by ZrO2, TiO2, CuO and other components of Vit1 has higher corrosion resistance in H2SO4 solution, and the corrosion resistance of Vit1 is stronger than that of Zr-1. In addition, the wear performance of Vit1 is better than that of Zr-1. The results will provide an important guide to the corrosion and wear resistance of Zr-based bulk amorphous materials.
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