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Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study
Han, Cheng1,2; Zhang, Caili1,2; Liu, Xinglong1,2; Huang, Hui1,2; Zhuang, Shengyi1,2; Han, Peide1,2; Wu, Xiaolei3; Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
Source PublicationJOURNAL OF MOLECULAR MODELING
2015-07-01
Volume21Issue:7Pages:181
ISSN1610-2940
AbstractEffects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of gamma-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion.; Effects of alloying elements in popular steels on the oxidation and dissolution corrosion of the surface of gamma-Fe(111) have been investigated by performing density functional theory calculations within the local density approximation. First, the segregation of alloying atoms as well as preferential adsorption sites for oxygen and water were carefully examined, and it was found that all of the alloying elements considered had a tendency to segregate to the surface, and that the most preferred adsorption sites were the hexagonal closed packed (hcp) site and the top site for oxygen and water, respectively. The adsorption energies that characterized the tendency for oxygen or water to be adsorbed on the alloy surface showed that all ten alloying elements (especially Cr, Si, and Cu) were able to inhibit the adsorption of oxygen, and that all of the alloying elements except for Nb, Mo, and Ti inhibited water adsorption. The electrode potentials, which indicate the electrochemical stabilities of the surfaces of the alloys, suggested that all of these alloying elements (especially Cr, Mo, and Si) were able to suppress the adsorption of oxygen and water on the investigated surfaces, except for Nb and Ti in the case of water adsorption. Density of states analysis further indicated that all ten alloying elements (especially Cr, Si, Mo, and Cu) enhanced the corrosion resistance of the fcc Fe substrate, except for Nb and Ti with respect to dissolution corrosion.
KeywordGamma-fe Oxidation Dissolution Corrosion Adsorption Electrode Potential First-principles Study
Subject AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
DOI10.1007/s00894-015-2719-9
URL查看原文
Indexed BySCI
Language英语
WOS IDWOS:000357458400011
WOS KeywordOXYGEN-ADSORPTION ; 1ST PRINCIPLES ; FE(100) SURFACE ; FE ; 1ST-PRINCIPLES ; FE(110) ; IRON ; SEGREGATION ; TEMPERATURE ; MECHANISM
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
Funding OrganizationNational Natural Science Foundation of China [51371123, 51304145] ; Specialized Research Foundation of the Doctoral Program for Institution of Higher Education [2013140211003, 20131402120004] ; Natural Science Foundation of Shanxi Province [2014011002-1, 2014021018-1, 2013011010-1, 2013021013-1] ; State Key Laboratory of Nonlinear Mechanics
DepartmentLNM材料介观力学性能的表征
Classification二类/Q2
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/55334
Collection非线性力学国家重点实验室
Corresponding AuthorZhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
Affiliation1.Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China
2.Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Han, Cheng,Zhang, Caili,Liu, Xinglong,et al. Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study[J]. JOURNAL OF MOLECULAR MODELING,2015,21(7):181.
APA Han, Cheng.,Zhang, Caili.,Liu, Xinglong.,Huang, Hui.,Zhuang, Shengyi.,...&Zhang, CL .(2015).Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study.JOURNAL OF MOLECULAR MODELING,21(7),181.
MLA Han, Cheng,et al."Effects of alloying on oxidation and dissolution corrosion of the surface of gamma-Fe(111): a DFT study".JOURNAL OF MOLECULAR MODELING 21.7(2015):181.
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