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First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels
Feng Yuchao1,2; Xing Weiwei3; Wang Shoulong1,2; Chen Xingqiu1; Li Dianzhong1; Li Yiyi1
Corresponding AuthorChen Xingqiu(xingqiu.chen@imr.ac.cn)
2018-02-01
Source PublicationACTA METALLURGICA SINICA
ISSN0412-1961
Volume54Issue:2Pages:325-338
AbstractFerritic oxide dispersion strengthened (ODS) steels, which usually contain a very high density of nano-sized Y-Ti-O particles and oxide precipitates (Y2Ti2O7 or/and Y2TiO5), have been demonstrated to be a leading candidate for promising structural materials in advanced fission and fusion energy applications. By means of first-principles calculations, the defect formation energies and preference sites of hydrogen (H) and helium (He) atoms trapped in Y2Ti2O7, Y2TiO5 and Y2Ti2O7/bcc-Fe interface, were investigated. The calculations uncover that (1) H atoms prefer to occupy the interstitial sites with high preexsiting charge densities of Y2Ti2O7, and Y2TiO5, (2) the Y2Ti2O7/bcc-Fe interface trends to attract vacancies in bcc-Fe matrix because of its lower vacancy formation energies, (3) at the Y2Ti2O7/bcc-Fe interface, H atom prefers to occupy the interstitial sites around the bcc-Fe side while He atom prefers to occupy the interstitial sites around Y2Ti2O7 side. All these results demonstrate that both H and He atoms produced by nuclear transmutation reactions would be trapped by oxides precipitates and Y2Ti2O7/bcc-Fe interface in case of the formation of large bubbles. This implies that high density of nanometer-sized oxide precipitates and Y2Ti2O7/bcc-Fe interfaces in ODS steels effectively disperse H atoms and inhibit H clusters in finer size. Besides that, during the growth process of the finer H clusters at interfaces they trap a large number of both H atoms and vacancies, acting as self-healing sites for irradiation damage. These facts potentially corresponds to the excellent capability of ODS steels to resist irradiation damage. Moreover, the calculation results may also interpret the synergistic effect of irradiation damage produced by both H and He to ODS steels.
KeywordODS steel Y2Ti2O7/bcc-Fe interface hydrogen first-principles calculation
Funding OrganizationNational Natural Science Foundation of China
DOI10.11900/0412.1961.2017.00459
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[51474202]
WOS Research AreaMetallurgy & Metallurgical Engineering
WOS SubjectMetallurgy & Metallurgical Engineering
WOS IDWOS:000424817200016
PublisherSCIENCE PRESS
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/125738
Collection中国科学院金属研究所
Corresponding AuthorChen Xingqiu
Affiliation1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Feng Yuchao,Xing Weiwei,Wang Shoulong,et al. First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels[J]. ACTA METALLURGICA SINICA,2018,54(2):325-338.
APA Feng Yuchao,Xing Weiwei,Wang Shoulong,Chen Xingqiu,Li Dianzhong,&Li Yiyi.(2018).First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels.ACTA METALLURGICA SINICA,54(2),325-338.
MLA Feng Yuchao,et al."First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels".ACTA METALLURGICA SINICA 54.2(2018):325-338.
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