First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment

doi:10.1039/c8cp05045g

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	First-principle atomistic thermodynamic study on the early-stage corrosion of NiCr alloy under fluoride salt environment
	Yin, YR ; Ren, CL ; Han, H ; Dai, JX ; Wang, H ; Huai, P ; Zhu, ZY
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	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
内容类型	期刊论文
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.