First-principles study on the dissolution and diffusion properties of hydrogen in alpha-Al2O3

doi:10.1016/j.ceramint.2020.10.156

	First-principles study on the dissolution and diffusion properties of hydrogen in alpha-Al2O3
	Pan, Xin-Dong 2,3; Xu, Yu-Ping 2; Lu, Tao 1; Lyu, Yi-Ming 2,3; Zhou, Hai-Shan 2; Yang, Zhong-Shi 2; Niu, Guo-Jian 2; Li, Xiao-Chun 2; Gao, Fei 4; Luo, Guang-Nan 2,3
刊名	CERAMICS INTERNATIONAL
	2021-02-15
卷号	47
关键词	Hydrogen alpha-Al2O3 Permeation Tritium permeation barrier H-2 molecule
ISSN号	0272-8842
DOI	10.1016/j.ceramint.2020.10.156
通讯作者	Li, Xiao-Chun(xcli@ipp.ac.cn) ; Gao, Fei(gaofeium@umich.edu)
英文摘要	In fusion reactors, tritium permeation barrier (TPB) technology is one of the key scientific technologies. alpha-Al2O3 has been considered an ideal candidate material for TPBs. In this work, a series of first-principles calculations have been performed to investigate the dissolution, clustering and diffusion behavior of hydrogen (H) in bulk alpha-Al2O3, The calculation results show that the most energetically stable form of hydrogen in a perfect alpha-Al2O3 crystal under H-2 gas annealing treatment is the H-2 molecule. This can also be confirmed by the electron localization function results. The attraction between two H atoms located in first and second nearest octahedral interstitial sites (OISs) is so strong that if multiple H atoms are dissolved in alpha-Al2O3, these atoms can migrate toward their adjacent H atoms and form clusters, which will prevent further diffusion of H. The most stable configuration of H cluster in alpha-Al2O3 is 2H(i), with the smallest formation energy and the largest average binding energy. The formation energy and binding energy are similar to those of the gaseous H-2 molecule. We have derived the temperature-dependent diffusivity of the H-2 molecule in alpha-Al2O3 as D(T) = (3.65 x 10(-7)m(2)/s)exp(-2.27 eV /KT), which is in good agreement with the experimental values. In addition, both the dissolution energy and migration barrier of the H-2 molecule are so high that dissolution and diffusion of the H-2 molecule in alpha-Al2O3 are very difficult, resulting in low hydrogen permeability.
资助项目	National Natural Science Foundation of China[11905246] ; National Natural Science Foundation of China[11975260] ; National Natural Science Foundation of China[11705232] ; National Natural Science Foundation of China[11875287] ; National Natural Science Foundation of China[11705233] ; National Key Research and Development Program of China[2018YFE0303103]
WOS关键词	INTRINSIC POINT-DEFECTS ; PERMEATION BARRIER ; GRAIN-BOUNDARY ; FILM ; CR
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000608677700004
资助机构	National Natural Science Foundation of China ; National Key Research and Development Program of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/119811]
专题	中国科学院合肥物质科学研究院
通讯作者	Li, Xiao-Chun; Gao, Fei
作者单位	1.Beijing Aviat Meteorol Inst, Beijing 100085, Peoples R China 2.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China 3.Univ Sci & Technol China, Sci Isl Branch Grad, Hefei 230026, Peoples R China 4.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA
推荐引用方式 GB/T 7714	Pan, Xin-Dong,Xu, Yu-Ping,Lu, Tao,et al. First-principles study on the dissolution and diffusion properties of hydrogen in alpha-Al2O3[J]. CERAMICS INTERNATIONAL,2021,47.
APA	Pan, Xin-Dong.,Xu, Yu-Ping.,Lu, Tao.,Lyu, Yi-Ming.,Zhou, Hai-Shan.,...&Luo, Guang-Nan.(2021).First-principles study on the dissolution and diffusion properties of hydrogen in alpha-Al2O3.CERAMICS INTERNATIONAL,47.
MLA	Pan, Xin-Dong,et al."First-principles study on the dissolution and diffusion properties of hydrogen in alpha-Al2O3".CERAMICS INTERNATIONAL 47(2021).