硫对镍基合金825(100)电子结构影响的密度泛函研究

材料导报

2019, Vol. 33

Issue (z1): 332-336

金属与金属基复合材料

硫对镍基合金825(100)电子结构影响的密度泛函研究

范舟¹, 黄泰愚¹, 刘建仪²

1 西南石油大学材料科学与工程学院,成都 610500
2 西南石油大学油气藏地质及开发工程国家重点实验室,成都 610500

Effect of Sulfur on Structural and Electronic Properties of Ni-based 825(100) Alloy — a DFT Study

FAN Zhou¹, HUANG Taiyu¹, LIU Jianyi²

1 School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500
2 State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500

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摘要由于硫在镍基合金表面易产生点蚀,基于密度泛函理论,利用软件对镍基合金825表面吸附元素硫进行了计算,研究了硫对合金表面电子结构及耐蚀性的影响。研究表明,S在合金825面心立方晶胞(100)Ni/Fe终止面上的H位吸附能达到-6.51 eV,相互作用较强且稳定吸附;S在合金(100)面的吸附主要是由S-3p轨道与Fe-3d轨道以及第二层Cr-3d轨道杂化引起;综合分析电子态密度、电荷布居、差分电荷密度,硫在合金(100)面吸附后电子态呈扩散趋势,活性增加,带负电,Ni-S间的弱耦合作用阻碍了Fe-S成键,Ni的存在提高了合金的耐蚀性;当S覆盖度从0.25ML升高到1.0ML时,在0.5ML附近S与合金的相互作用达到极大,在1.0ML附近时相邻S原子间的耦合和杂化阻碍了S在(100)面上的吸附。

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	范舟
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关键词: 镍基合金硫吸附电子结构 DFT

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

出版日期: 2019-05-25 发布日期: 2019-07-05

ZTFLH:

TG146

作者简介: 范舟,西南石油大学副教授,2003年进入西南石油大学材料科学与工程学院任教,主要从事金属材料、特殊气藏开发用材料研究以及焊接加工方面的教学与科研。四川省机械工程学会无损检测专委会常务理事、国际焊接工程师。主持或主研纵向项目8项,其中国家级4项,承担横向合作项目14项。fanzhou505@163.com

引用本文:

范舟, 黄泰愚, 刘建仪. 硫对镍基合金825(100)电子结构影响的密度泛函研究[J]. 材料导报, 2019, 33(z1): 332-336.
FAN Zhou, HUANG Taiyu, LIU Jianyi. Effect of Sulfur on Structural and Electronic Properties of Ni-based 825(100) Alloy — a DFT Study. Materials Reports, 2019, 33(z1): 332-336.

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http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2019/V33/Iz1/332

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