First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3
FeAl/Al2O3 is considered the most promising candidate material for tritium permeation barrier (TPB) due to numerous advantages. γ-Al2O3 phase structure is commonly found in FeAl/Al2O3, and is crucial to its effectiveness. In fusion reactors, high-energy neutrons generate a large number of irradiatio...
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Elsevier
2025-03-01
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| Series: | Nuclear Materials and Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352179125000304 |
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| author | Xin-Dong Pan Xiao-Chun Li Jing Wang Rongmei Yu Chunying Pu Hai-Shan Zhou Guang-Nan Luo |
| author_facet | Xin-Dong Pan Xiao-Chun Li Jing Wang Rongmei Yu Chunying Pu Hai-Shan Zhou Guang-Nan Luo |
| author_sort | Xin-Dong Pan |
| collection | DOAJ |
| description | FeAl/Al2O3 is considered the most promising candidate material for tritium permeation barrier (TPB) due to numerous advantages. γ-Al2O3 phase structure is commonly found in FeAl/Al2O3, and is crucial to its effectiveness. In fusion reactors, high-energy neutrons generate a large number of irradiation-induced defects, significantly affecting the performance of γ-Al2O3. The underlying mechanism is still unclear. This study focuses on the influence of irradiation-induced point defects on the dissolution and diffusion of H in γ-Al2O3 using first-principles theory. Our results show that the irradiation-induced point defect exhibit a strong ability to capture dissolved H atoms, leading to higher hydrogen retention. When dissolved H atoms are captured by vacancy-type defects, the diffusion barrier becomes so high that isolated vacancy-type irradiation-induced point defects can hinder the diffusion of H atoms. This in turn enhances the effectiveness of TPB in preventing H permeation. Furthermore, the impediment effect of Al vacancies on H diffusion in γ-Al2O3 is higher than that in α-Al2O3, whereas O vacancies have the opposite effect, impeding H diffusion in γ-Al2O3 less than in α-Al2O3. However, the diffusion barrier of O interstitial atoms and H as a bound entity is only 0.11 eV, which is even far lower than that in α-Al2O3 (0.44 eV). Therefore, O interstitial atoms can accelerate the diffusion process of H, which can reduce the efficiency of protection against H permeation through γ-Al2O3 TPB. The accelerating effect in γ-Al2O3 is higher than that in α-Al2O3. These findings provide valuable insights into the influence of irradiation-induced point defects on H behavior in γ-Al2O3, which is essential for improving the efficiency of FeAl/Al2O3 tritium permeation barriers. |
| format | Article |
| id | doaj-art-9430824edb1a405f9cb0570449b27f62 |
| institution | Kabale University |
| issn | 2352-1791 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Nuclear Materials and Energy |
| spelling | doaj-art-9430824edb1a405f9cb0570449b27f622025-02-04T04:10:27ZengElsevierNuclear Materials and Energy2352-17912025-03-0142101890First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3Xin-Dong Pan0Xiao-Chun Li1Jing Wang2Rongmei Yu3Chunying Pu4Hai-Shan Zhou5Guang-Nan Luo6School of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061 ChinaInstitute of Plasma Physics, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei, 230031, China; Corresponding author.School of Material Science and Engineering, Hefei University of Technology, Hefei 270009, ChinaSchool of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061 ChinaSchool of Physics and Electronic Engineering, Nanyang Normal University, Nanyang, 473061 ChinaInstitute of Plasma Physics, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei, 230031, China; University of Science and Technology of China, Hefei, 230026, ChinaInstitute of Plasma Physics, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei, 230031, China; University of Science and Technology of China, Hefei, 230026, ChinaFeAl/Al2O3 is considered the most promising candidate material for tritium permeation barrier (TPB) due to numerous advantages. γ-Al2O3 phase structure is commonly found in FeAl/Al2O3, and is crucial to its effectiveness. In fusion reactors, high-energy neutrons generate a large number of irradiation-induced defects, significantly affecting the performance of γ-Al2O3. The underlying mechanism is still unclear. This study focuses on the influence of irradiation-induced point defects on the dissolution and diffusion of H in γ-Al2O3 using first-principles theory. Our results show that the irradiation-induced point defect exhibit a strong ability to capture dissolved H atoms, leading to higher hydrogen retention. When dissolved H atoms are captured by vacancy-type defects, the diffusion barrier becomes so high that isolated vacancy-type irradiation-induced point defects can hinder the diffusion of H atoms. This in turn enhances the effectiveness of TPB in preventing H permeation. Furthermore, the impediment effect of Al vacancies on H diffusion in γ-Al2O3 is higher than that in α-Al2O3, whereas O vacancies have the opposite effect, impeding H diffusion in γ-Al2O3 less than in α-Al2O3. However, the diffusion barrier of O interstitial atoms and H as a bound entity is only 0.11 eV, which is even far lower than that in α-Al2O3 (0.44 eV). Therefore, O interstitial atoms can accelerate the diffusion process of H, which can reduce the efficiency of protection against H permeation through γ-Al2O3 TPB. The accelerating effect in γ-Al2O3 is higher than that in α-Al2O3. These findings provide valuable insights into the influence of irradiation-induced point defects on H behavior in γ-Al2O3, which is essential for improving the efficiency of FeAl/Al2O3 tritium permeation barriers.http://www.sciencedirect.com/science/article/pii/S2352179125000304Irradiation defectsγ-Al2O3Tritium permeation barrierHydrogen |
| spellingShingle | Xin-Dong Pan Xiao-Chun Li Jing Wang Rongmei Yu Chunying Pu Hai-Shan Zhou Guang-Nan Luo First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 Nuclear Materials and Energy Irradiation defects γ-Al2O3 Tritium permeation barrier Hydrogen |
| title | First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 |
| title_full | First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 |
| title_fullStr | First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 |
| title_full_unstemmed | First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 |
| title_short | First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 |
| title_sort | first principles calculations for the effect of irradiation induced point defects on the hydrogen dissolution and diffusion in γ al2o3 |
| topic | Irradiation defects γ-Al2O3 Tritium permeation barrier Hydrogen |
| url | http://www.sciencedirect.com/science/article/pii/S2352179125000304 |
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