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题名: Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water
作者: Wang, HT;  Han, EH
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.
发表日期: 2018-6-15
学科主题: Materials Science, Multidisciplinary
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
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.
资助者: Key Research Program of Frontier Sciences, CAS [QYZDY-SSW-JSC012]; International Science & Technology Cooperation Program of China [2014DFA50800]
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.
部门归属: [Wang, Haitao;  Han, En-Hou] Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China
刊名: COMPUTATIONAL MATERIALS SCIENCE
收录类别: SCI
内容类型: 期刊论文
URI标识: http://ir.imr.ac.cn/handle/321006/79285
ISSN号: 0927-0256
语种: 英语
Appears in Collections:中国科学院金属研究所_期刊论文

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Recommended Citation:
Wang, HT,Han, EH. 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.

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