Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study

doi:10.1088/1674-1056/ac633c

HFCAS OpenIR

	Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study
	Ye, Zhiqiang 1,2; Lei, Yawei 1,2; Zhang, Jingdan 1,2; Zhang, Yange 1,2; Li, Xiangyan1,2 ; Xu, Yichun1,2 ; Wu, Xuebang1,2 ; Liu, C. S.1,2; Hao, Ting3 ; Wang, Zhiguang 4
	2022-07-01
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
通讯作者	Zhang, Yange(yangezhang@issp.ac.cn) ; Xu, Yichun(xuyichun@issp.ac.cn)
摘要	Oxidation corrosion of steels usually occurs in contact with the oxygen-contained environment, which is accelerated by high oxygen concentration and irradiation. The oxidation mechanism of steels is investigated by the adsorption/solution of oxygen atoms on/under body-centered-cubic (bcc) iron surfaces, and diffusion of oxygen atoms on the surface and in the near-surface region. Energetic results indicate that oxygen atoms prefer to adsorb at hollow and long-bridge positions on the Fe(100) and (110) surfaces, respectively. As the coverage of oxygen atoms increases, oxygen atoms would repel each other and gradually dissolve in the near-surface and bulk region. As vacancies exist, oxygen atoms are attracted by vacancies, especially in the near-surface and bulk region. Dynamic results indicate that the diffusion of O atoms on surfaces is easier than that into near-surface, which is affected by oxygen coverage and vacancies. Moreover, the effects of oxygen concentration and irradiation on oxygen density in the near-surface and bulk region are estimated by the McLean's model with a simple hypothesis.
关键词	oxidation corrosion oxygen concentration irradiation defects bcc-Fe surfaces first-principles study
DOI	10.1088/1674-1056/ac633c
关键词[WOS]	MAGNETIC-PROPERTIES ; ADSORPTION ; STEELS ; MECHANISM ; ENERGY
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2017YFE0302400] ; National Key Research and Development Program of China[2017YFA0402803] ; National Nature Science Foundation of China[11735015] ; National Nature Science Foundation of China[52071314] ; National Nature Science Foundation of China[51871207] ; National Nature Science Foundation of China[U1832206] ; National Nature Science Foundation of China[12075274] ; National Nature Science Foundation of China[U1967211] ; National Nature Science Foundation of China[52171084] ; Hefei Advanced Computing Center
项目资助者	National Key Research and Development Program of China ; National Nature Science Foundation of China ; Hefei Advanced Computing Center
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000834585900001
出版者	IOP Publishing Ltd
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/132144
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Yange; Xu, Yichun
作者单位	1.Chinese Acad Sci, HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Suzhou Univ Sci & Technol, Sch Mech Engn, Suzhou 215009, Peoples R China 4.Chinese Acad Sci, Inst Modern phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Ye, Zhiqiang,Lei, Yawei,Zhang, Jingdan,et al. Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study[J]. CHINESE PHYSICS B,2022,31.
APA	Ye, Zhiqiang.,Lei, Yawei.,Zhang, Jingdan.,Zhang, Yange.,Li, Xiangyan.,...&Wang, Zhiguang.(2022).Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study.CHINESE PHYSICS B,31.
MLA	Ye, Zhiqiang,et al."Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study".CHINESE PHYSICS B 31(2022).