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

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.

Keywords: corrosion property interface interaction alloying atom first-principles method

Received: 05 September 2013
Revised: 23 October 2013
Accepted manuscript online:

PACS:	68.43.Bc	(Ab initio calculations of adsorbate structure and reactions)
	73.20.Hb	(Impurity and defect levels; energy states of adsorbed species)
	28.52.Fa	(Materials)

Fund: 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).

Corresponding Authors: Liu Chang-Song
E-mail: csliu@issp.ac.cn

About author: 68.43.Bc; 73.20.Hb; 28.52.Fa

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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 2014 Chin. Phys. B 23 056801

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

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