Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

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	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.
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-06-15
卷号	149 页码:143-152
关键词	Stress-corrosion Cracking Generalized-gradient Approximation Pwr Primary Water Crevice Corrosion Oxide-films Dissociative Adsorption Electrochemical Noise Pressurized-water Aqueous-solutions Pure Water
ISSN号	0927-0256
英文摘要	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.; 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.
学科主题	Materials Science, Multidisciplinary
语种	英语
资助机构	Key Research Program of Frontier Sciences, CAS [QYZDY-SSW-JSC012]; International Science & Technology Cooperation Program of China [2014DFA50800]
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79285]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, HT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 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.