IMR OpenIR
Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water
Wang, HT; Han, EH; Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
2018-06-15
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume149Pages:143-152
AbstractThe interfacial reaction behavior of Fe-Cr-Ni stainless steel in 320 degrees C high temperature water is investigated using an ab initio Born-Oppenheimer molecular dynamics simulation. After the Fe-Cr-Ni stainless steel is immersed in water, the water molecule is dissociated into OH and H ions. The dissociated OH makes bond with the Cr and Fe atoms to form (Cr, Fe)-OH hydroxide, and the dissociated H adsorbs on the Fe atoms with a certain negative charge. The surface layers of Fe-Cr-Ni stainless steel are negatively charged before immersion, whereas after immersion there is a net positive charge in the surface layers. Most of the valence electrons lost from the surface layers transfer to the water solution through the interface, only a small amount of electrons comes into the inner layer atoms of Fe-Cr-Ni stainless steel. The dissociation characteristics of dissolved oxygen molecule and dissolved hydrogen molecule in high temperature water are also analyzed, and both of them can enhance the interfacial charge transfer.; The interfacial reaction behavior of Fe-Cr-Ni stainless steel in 320 degrees C high temperature water is investigated using an ab initio Born-Oppenheimer molecular dynamics simulation. After the Fe-Cr-Ni stainless steel is immersed in water, the water molecule is dissociated into OH and H ions. The dissociated OH makes bond with the Cr and Fe atoms to form (Cr, Fe)-OH hydroxide, and the dissociated H adsorbs on the Fe atoms with a certain negative charge. The surface layers of Fe-Cr-Ni stainless steel are negatively charged before immersion, whereas after immersion there is a net positive charge in the surface layers. Most of the valence electrons lost from the surface layers transfer to the water solution through the interface, only a small amount of electrons comes into the inner layer atoms of Fe-Cr-Ni stainless steel. The dissociation characteristics of dissolved oxygen molecule and dissolved hydrogen molecule in high temperature water are also analyzed, and both of them can enhance the interfacial charge transfer.
description.department[wang, haitao ; han, en-hou] chinese acad sci, inst met res, cas key lab nucl mat & safety assessment, shenyang 110016, liaoning, peoples r china
KeywordStress-corrosion Cracking Generalized-gradient Approximation Pwr Primary Water Crevice Corrosion Oxide-films Dissociative Adsorption Electrochemical Noise Pressurized-water Aqueous-solutions Pure Water
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationKey Research Program of Frontier Sciences, CAS [QYZDY-SSW-JSC012]; International Science & Technology Cooperation Program of China [2014DFA50800]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79285
Collection中国科学院金属研究所
Corresponding AuthorWang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
GB/T 7714
Wang, HT,Han, EH,Wang, HT . Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,149:143-152.
APA Wang, HT,Han, EH,&Wang, HT .(2018).Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water.COMPUTATIONAL MATERIALS SCIENCE,149,143-152.
MLA Wang, HT,et al."Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water".COMPUTATIONAL MATERIALS SCIENCE 149(2018):143-152.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Wang, HT]'s Articles
[Han, EH]'s Articles
[Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Wang, HT]'s Articles
[Han, EH]'s Articles
[Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Wang, HT]'s Articles
[Han, EH]'s Articles
[Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.