First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels

doi:10.11900/0412.1961.2017.00459

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	First-Principles Study of Hydrogen Behaviors at Oxide/Ferrite Interface in ODS Steels
	Feng Yuchao 1,2; Xing Weiwei 3; Wang Shoulong 1,2; Chen Xingqiu 1; Li Dianzhong 1; Li Yiyi 1
刊名	ACTA METALLURGICA SINICA
	2018-02-01
卷号	54 期号:2 页码:325-338
关键词	ODS steel Y2Ti2O7/bcc-Fe interface hydrogen first-principles calculation
ISSN号	0412-1961
DOI	10.11900/0412.1961.2017.00459
通讯作者	Chen Xingqiu(xingqiu.chen@imr.ac.cn)
英文摘要	Ferritic 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.
资助项目	National Natural Science Foundation of China[51474202]
WOS研究方向	Metallurgy & Metallurgical Engineering
语种	英语
出版者	SCIENCE PRESS
WOS记录号	WOS:000424817200016
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/125737]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen Xingqiu
作者单位	1.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
推荐引用方式 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.