Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water
文献类型：期刊论文
| 作者 | 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
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：金属研究所
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