First-principles investigation of grain boundary structure effects on hydrogen solubility and segregation in tungsten

doi:10.1080/00223131.2020.1816229

	First-principles investigation of grain boundary structure effects on hydrogen solubility and segregation in tungsten
	He, Wenhao 1; Gao, Xing 2; Zhou, Liangfu 1; Yang, Dongyan 1; Wang, Zhiguang 2; Liu, Juntao 1; Liu, Zhiyi 1; Li, Yuhong 1
刊名	JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY
	2020-09-17
页码	11
关键词	Tungsten grain boundary hydrogen solution intergranular fractures first-principles
ISSN号	0022-3131
DOI	10.1080/00223131.2020.1816229
通讯作者	Gao, Xing(xinggao@impcas.ac.cn) ; Li, Yuhong(liyuhong@lzu.edu.cn)
英文摘要	Hydrogen (H) solubility, segregation, and hydrogen-induced intergranular fractures in eight symmetric tilt grain boundaries (GBs) in tungsten (W) are investigated through the first-principles calculations. The results show that there is an equilibrium distance, about 1.95 angstrom, between the H inserted in interstitial sites and its nearest W. Interactions between the inserted H and GBs are rather localized, thus the local environments of interstitial sites are responsible for the hydrogen solubility. The hydrogen solution energy decreases as the hard-sphere radiusof the interstitial site increases. But the trend slows significantly down as theis larger than 0.57 angstrom, which is corresponding to the equilibrium H-W distance of 1.95 angstrom, due to the ignorable contributions from lattice distortions induced by the inserted H to the hydrogen solution energy. It is found out that the GBs with smaller interstitial site are more resistant to hydrogen segregation as well as the hydrogen-induced intergranular fractures. Among all GBs studied here, the twin GB n-ary sumation 3(110)[111] has the smallest interstitial site; hence, it has the weakest capability to trap H and it is also the most resistant to hydrogen-induced intergranular fractures. Our results provide a sound guide to design GBs to suppress hydrogen-induced intergranular fractures.
资助项目	National Natural Science Foundation of China[11775102] ; National Natural Science Foundation of China[11805088] ; Fundamental Research Funds for the Central Universities[lzujbky-2018-19]
WOS关键词	DENSITY-FUNCTIONAL THEORY ; TOTAL-ENERGY CALCULATIONS ; MOLECULAR-DYNAMICS ; METALS ; IRON ; EMBRITTLEMENT ; DIFFUSION ; HELIUM ; DISSOLUTION ; ENVIRONMENT
WOS研究方向	Nuclear Science & Technology
语种	英语
出版者	TAYLOR & FRANCIS LTD
WOS记录号	WOS:000569993900001
资助机构	National Natural Science Foundation of China ; Fundamental Research Funds for the Central Universities
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/139604]
专题	中国科学院近代物理研究所
通讯作者	Gao, Xing; Li, Yuhong
作者单位	1.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	He, Wenhao,Gao, Xing,Zhou, Liangfu,et al. First-principles investigation of grain boundary structure effects on hydrogen solubility and segregation in tungsten[J]. JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY,2020:11.
APA	He, Wenhao.,Gao, Xing.,Zhou, Liangfu.,Yang, Dongyan.,Wang, Zhiguang.,...&Li, Yuhong.(2020).First-principles investigation of grain boundary structure effects on hydrogen solubility and segregation in tungsten.JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY,11.
MLA	He, Wenhao,et al."First-principles investigation of grain boundary structure effects on hydrogen solubility and segregation in tungsten".JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY (2020):11.