%A FAN Zhou, HUANG Taiyu, LIU Jianyi %T Effect of Sulfur on Structural and Electronic Properties of Ni-based 825(100) Alloy — a DFT Study %0 Journal Article %D 2019 %J Materials Reports %R %P 332-336 %V 33 %N z1 %U {http://www.mater-rep.com/CN/abstract/article_1938.shtml} %8 2019-05-25 %X The local accumulation of sulfur adsorbed on the pipeline will make local corrosion occur, in order to reveal the corrosion mechanism, DFT was used to calculate and analyze the atomic S adsorption on Ni-based 825 alloy(100) surface. The results show that the most favourable adsorption site for atomic S on the 825 alloy(100) surface is the H position on the Ni/Fe-terminated surface. When the coverage of S increases to a certain extent, the S-S bond coupling and hybridization hinder the adsorption of atomic S on the 825 alloy(100) surface. From the PDOS and the charge density difference, it’s obvious that the interaction of the atomic S and the 825 alloy(100) surface is mainly contributed to the S-3p, the Cr-3d and the Fe-3d state. Altuough orbital coupling and hybridization between Ni and S is not strong, Ni is the important factor to inhibit the S adsorption on the 825 alloy. When the S coverage increased from 0.25 ML to 1.0 ML, the interaction of S with the alloy in the vicinity of 0.5 ML reached a maximum, and the coupling and hybridization between the adjacent S atoms in the vicinity of 1.0 ML hindered the adsorption of S on the (100) surface.