Hydrogen interactions with intrinsic point defects and hydrogen diffusion in tungsten doped Al2O3
文献类型：期刊论文
| 作者 | Long, Qian1,2; Ding, Rui1 ; Chen, Yuanzheng2; Wang, Hongyan2; Guo, Chunsheng2
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| 刊名 | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| 出版日期 | 2024-10-18 |
| 卷号 | 87 |
| ISSN号 | 0360-3199 |
| DOI | 10.1016/j.ijhydene.2024.08.488 |
| 通讯作者 | Ding, Rui(ding@ipp.ac.cn) ; Wang, Hongyan(hongyanw@swjtu.edu.cn) ; Guo, Chunsheng(csguo@swjtu.edu.cn) |
| 英文摘要 | In light of the extensive use of tungsten (W) in fusion experimental devices and the importance of hydrogen isotopes permeation, based on the first principle approaches we study the effects of W doping on the formation energies of intrinsic point defects, hydrogen interactions with such defects, and hydrogen diffusion in bulk of alpha-Al2O3. Our investigation demonstrated that W doping enhances the formation of oxygen and aluminum vacancies (Vo and VAl) in alpha-Al2O3. In W doping alpha-Al2O3 , hydrogen primarily exists in the form of Ho- (hydrogenation of the bulk V-O(3-)) and Hi(-) (H interstitial) defects, while it hardly occupies VAl. Hydrogen is firmly trapped by Vo with a formation energy -3.35eV, and Hi(-) diffusion become extremely challenging because W doping significantly raises the Hi(- )diffusion barrier to 4.44 eV. Our findings indicate that W doping is beneficial for hydrogen permeation resistance in alpha-Al2O3 . |
| WOS关键词 | PERMEATION BARRIER DEVELOPMENT ; INITIO MOLECULAR-DYNAMICS ; ALUMINIDE COATINGS ; RECENT PROGRESS ; FUEL-CYCLE ; TRITIUM ; ALPHA-AL2O3 ; PRINCIPLES ; STEELS ; ITER |
| 资助项目 | National Natural Science Foundation of China[11820101004] ; National Natural Science Foundation of China[U22A20262] ; National Supercomputing Changsha Center ; Chinese National Fusion Project for ITER[2022YFE03070000] ; Chinese National Fusion Project for ITER[2022YFE03070001] |
| WOS研究方向 | Chemistry ; Electrochemistry ; Energy & Fuels |
| 语种 | 英语 |
| WOS记录号 | WOS:001314458600001 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Natural Science Foundation of China ; National Supercomputing Changsha Center ; Chinese National Fusion Project for ITER |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/135296]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Ding, Rui; Wang, Hongyan; Guo, Chunsheng |
| 作者单位 | 1.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Anhui, Peoples R China 2.Southwest Jiaotong Univ, Sch Phys Sci & Technol, Chengdu 610031, Sichuan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Long, Qian,Ding, Rui,Chen, Yuanzheng,et al. Hydrogen interactions with intrinsic point defects and hydrogen diffusion in tungsten doped Al2O3[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,87. |
| APA | Long, Qian,Ding, Rui,Chen, Yuanzheng,Wang, Hongyan,&Guo, Chunsheng.(2024).Hydrogen interactions with intrinsic point defects and hydrogen diffusion in tungsten doped Al2O3.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,87. |
| MLA | Long, Qian,et al."Hydrogen interactions with intrinsic point defects and hydrogen diffusion in tungsten doped Al2O3".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 87(2024). |
入库方式： OAI收割
来源：合肥物质科学研究院
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