Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study

doi:10.1088/1674-1056/23/5/056801

中国物理B ›› 2014, Vol. 23 ›› Issue (5): 56801-056801.doi: 10.1088/1674-1056/23/5/056801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study

宋驰^a, 李冬冬^b, 许依春^a, 潘必才^b, 刘长松^a, 王志光^c

a Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;
b National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, China;
c Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China

收稿日期:2013-09-05 修回日期:2013-10-23 出版日期:2014-05-15 发布日期:2014-05-15
基金资助:
Project supported by the Strategic Priority Research Program of Chinese Academy of Sciences (Grant Nos. KJCX2-YW-N35 and XDA03010303), the National Natural Science Foundation of China (Grant Nos. 91026002 and 91126002), and the National Magnetic Confinement Fusion Program, China (Grant No. 2011GB108004).

Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study

Song Chi (宋驰)^a, Li Dong-Dong (李冬冬)^b, Xu Yi-Chun (许依春)^a, Pan Bi-Cai (潘必才)^b, Liu Chang-Song (刘长松)^a, Wang Zhi-Guang (王志光)^c

a Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;
b National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei 230026, China;
c Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000, China

Received:2013-09-05 Revised:2013-10-23 Online:2014-05-15 Published:2014-05-15
Contact: Liu Chang-Song E-mail:csliu@issp.ac.cn
About author:68.43.Bc; 73.20.Hb; 28.52.Fa
Supported by:
Project supported by the Strategic Priority Research Program of Chinese Academy of Sciences (Grant Nos. KJCX2-YW-N35 and XDA03010303), the National Natural Science Foundation of China (Grant Nos. 91026002 and 91126002), and the National Magnetic Confinement Fusion Program, China (Grant No. 2011GB108004).

摘要/Abstract

摘要： The corrosion of steels in liquid metal lead (Pb) and bismuth (Bi) is a critical challenge in the development of accelerator driven systems (ADS). Using a first-principles method with a slab model, we theoretically investigate the interaction between the Pb (Bi) atom and the iron (Fe) (100) surface to assess the fundamental corrosion properties. Our investigation demonstrates that both Pb and Bi atoms favorably adsorb on the (100) surface. Such an adsorption decreases the energy required for the dissociation of an Fe atom from the surface, enhancing the dissolution tendency significantly. The segregation of six common alloying elements (Cr, Al, Mn, Ni, Nb, and Si) to the surface and their impacts on the corrosion properties are also considered. The present results reveal that Si seems to have a relatively good performance to stabilize the surface and alleviate the dissolving trend caused by Pb and Bi.

关键词: corrosion property, interface interaction, alloying atom, first-principles method

Abstract: The corrosion of steels in liquid metal lead (Pb) and bismuth (Bi) is a critical challenge in the development of accelerator driven systems (ADS). Using a first-principles method with a slab model, we theoretically investigate the interaction between the Pb (Bi) atom and the iron (Fe) (100) surface to assess the fundamental corrosion properties. Our investigation demonstrates that both Pb and Bi atoms favorably adsorb on the (100) surface. Such an adsorption decreases the energy required for the dissociation of an Fe atom from the surface, enhancing the dissolution tendency significantly. The segregation of six common alloying elements (Cr, Al, Mn, Ni, Nb, and Si) to the surface and their impacts on the corrosion properties are also considered. The present results reveal that Si seems to have a relatively good performance to stabilize the surface and alleviate the dissolving trend caused by Pb and Bi.

Key words: corrosion property, interface interaction, alloying atom, first-principles method

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

73.20.Hb (Impurity and defect levels; energy states of adsorbed species) 28.52.Fa (Materials)

宋驰, 李冬冬, 许依春, 潘必才, 刘长松, 王志光. Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study[J]. 中国物理B, 2014, 23(5): 56801-056801.

Song Chi (宋驰), Li Dong-Dong (李冬冬), Xu Yi-Chun (许依春), Pan Bi-Cai (潘必才), Liu Chang-Song (刘长松), Wang Zhi-Guang (王志光). Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study[J]. Chin. Phys. B, 2014, 23(5): 56801-056801.

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Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study

Corrosion related properties of iron (100) surface in liquid lead and bismuth environments：A first-principles study

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