硫对镍基合金825(100)电子结构影响的密度泛函研究

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Abstract 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.

Key words： Ni-based 825 alloy sulfur adsorption the electronic structure DFT

Published: 05 July 2019

CLC number:

TG146

About author:: Zhou Fan, an associate professor at Southwest Petro-leum University, joined the School of Materials Science and Engineering of Southwest Petroleum University in 2003. He is mainly engaged in the teaching and research of metal materials, special gas reservoir development materials and welding processing. Executive director of the Non-destructive Testing Committee of Sichuan Mechanical Engineering Society, international welding engineer. Hosted or mainly researched 8 vertical projects, including 4 at the national level and 14 projects for horizontal cooperation.

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	FAN Zhou
	HUANG Taiyu
	LIU Jianyi

Cite this article:

FAN Zhou,HUANG Taiyu,LIU Jianyi. Effect of Sulfur on Structural and Electronic Properties of Ni-based 825(100) Alloy — a DFT Study[J]. Materials Reports, 2019, 33(z1): 332-336.

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http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2019/V33/Iz1/332

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