Theoretical study of fluorine-induced surface segregation of Cr in non-passivated Ni-based alloys
文献类型：期刊论文
| 作者 | Yin, YR; Ren, CL; Han, H; So, KP; Ye, XX; Zhang, X; Huai, P; Zhu, ZY |
| 刊名 | JOURNAL OF APPLIED PHYSICS
 |
| 出版日期 | 2018 |
| 卷号 | 124期号:13页码:- |
| 关键词 | FLINAK SALT ENVIRONMENTS AUGMENTED-WAVE METHOD CORROSION ENERGY ADSORPTION OXIDATION MOISTURE BEHAVIOR METALS SYSTEM |
| ISSN号 | 0021-8979 |
| DOI | 10.1063/1.5047225 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The effects of fluorine adsorption on the surface segregation behaviors of chromium in nickel-based alloys are systematically investigated by selecting three typical low-index Cr-doped Ni (111), (100), and (110) surfaces based on the first-principles calculations. The Cr doped in the nickel substrate is identified to possess a local trapping effect for fluorine in the full space and contributes to the more exothermic adsorption of fluorine. In turn, the chemisorption of fluorine on the Cr-doped Ni surfaces can dramatically incur the preferential top-surface segregation for Cr from nickel bulk. The increased adsorption energy of fluorine on Cr-doped Ni surfaces compensates for the larger surface energy of Cr relative to Ni. The strong F-Cr bonding from the deeper hybrid state of F 2p-Cr 3d helps to release strain energy caused by atomic size mismatch. At higher fluorine coverage, the driving force for Cr to segregate at nickel surfaces is significantly increased, as the fluorine starts to agglomerate in the vicinity of Cr. Such chemisorption-induced surface abnormal segregation of Cr to the topmost surface plays a critical role in the preferential dealloying of Cr at the early-stage corrosion of non-passivated nickel-based alloys in molten fluoride salts. Published by AIP Publishing. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31148]  |
| 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.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, 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.Shanghai Tech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 5.MIT, Dept Nucl Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA |
| 推荐引用方式 GB/T 7714 | Yin, YR,Ren, CL,Han, H,et al. Theoretical study of fluorine-induced surface segregation of Cr in non-passivated Ni-based alloys[J]. JOURNAL OF APPLIED PHYSICS,2018,124(13):-. |
| APA | Yin, YR.,Ren, CL.,Han, H.,So, KP.,Ye, XX.,...&Zhu, ZY.(2018).Theoretical study of fluorine-induced surface segregation of Cr in non-passivated Ni-based alloys.JOURNAL OF APPLIED PHYSICS,124(13),-. |
| MLA | Yin, YR,et al."Theoretical study of fluorine-induced surface segregation of Cr in non-passivated Ni-based alloys".JOURNAL OF APPLIED PHYSICS 124.13(2018):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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