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 |
| DOI | 10.1039/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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