中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment

文献类型:期刊论文

作者Yin, YR; Ren, CL; Han, H; Dai, JX; Wang, H; Huai, P; Zhu, ZY
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2018
卷号20期号:45页码:28832-28839
关键词SURFACE SEGREGATION ADSORPTION CHLORINE ENERGY MOISTURE CU(111) POINTS
ISSN号1463-9076
DOI10.1039/c8cp05045g
文献子类期刊论文
英文摘要The atomic morphology change in the NiCr alloy surface induced by fluorine-chemisorption was investigated by the ab initio atomistic thermodynamic method to elucidate early-stage corrosion processes of nickel-based alloys in strong oxidizing environment. The surface phase diagrams of Cr-doped Ni(111) surface as a function of fluorine chemical potential were obtained to track the surface structures that are most likely to be fostered in various temperature and pressure conditions. The adsorption of fluorine on the top site of Cr in the alloy surface was the most energetically favorable one. With increasing fluorine chemical potential, more fluorine atoms started to agglomerate in the trapping sink of Cr. Fluorine-fluorine repulsion interaction coupled with strong F-Cr bonding could facilitate a decided morphology modification of the metal substrate. Moreover, an insight into the desorption pathways for potential species revealed that in the presence of fluorine, the dissociation of Cr predominantly stems from the relatively easy desorption in the form of CrF2/CrF3 molecules from the non-passivated Ni-based alloy surface.
语种英语
源URL[http://ir.sinap.ac.cn/handle/331007/30946]  
专题上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位1.Shanghai Tech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
推荐引用方式
GB/T 7714
Yin, YR,Ren, CL,Han, H,et al. First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(45):28832-28839.
APA Yin, YR.,Ren, CL.,Han, H.,Dai, JX.,Wang, H.,...&Zhu, ZY.(2018).First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(45),28832-28839.
MLA Yin, YR,et al."First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.45(2018):28832-28839.

入库方式: OAI收割

来源:上海应用物理研究所

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