First-principles study on the dissolution and diffusion properties of hydrogen in alpha-Al2O3
文献类型：期刊论文
| 作者 | Pan, Xin-Dong1,2; Xu, Yu-Ping1; Lu, Tao3; Lyu, Yi-Ming1,2; Zhou, Hai-Shan1 ; Yang, Zhong-Shi1; Niu, Guo-Jian1; Li, Xiao-Chun1; Gao, Fei4; Luo, Guang-Nan1,2
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| 刊名 | CERAMICS INTERNATIONAL
 |
| 出版日期 | 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. |
| WOS关键词 | INTRINSIC POINT-DEFECTS ; PERMEATION BARRIER ; GRAIN-BOUNDARY ; FILM ; CR |
| 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研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000608677700004 |
| 出版者 | ELSEVIER SCI LTD |
| 资助机构 | National Natural Science Foundation of China ; National Key Research and Development Program of China |
| 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.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Sci Isl Branch Grad, Hefei 230026, Peoples R China 3.Beijing Aviat Meteorol Inst, Beijing 100085, 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). |
入库方式： OAI收割
来源：合肥物质科学研究院
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