First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride
The fission gas uranium mononitride (UN) causes swelling and affects the properties of fission fuel. Since surface behavior is closely related to the release of gases, it is crucial to study the properties of Xe on the UN surface. Density functional theory was used to study the properties of Xe gas...
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2025-04-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/15/5/409 |
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| author | Tianhao Rui Yulin Lan Zhuangzhuang Ma Linyuan Lu Yunhao Wang Yang Yu Mingxuan Deng Tianxing Lan Zhekang Zhao Junjie Wang Congyi Li Haibin Zhang |
| author_facet | Tianhao Rui Yulin Lan Zhuangzhuang Ma Linyuan Lu Yunhao Wang Yang Yu Mingxuan Deng Tianxing Lan Zhekang Zhao Junjie Wang Congyi Li Haibin Zhang |
| author_sort | Tianhao Rui |
| collection | DOAJ |
| description | The fission gas uranium mononitride (UN) causes swelling and affects the properties of fission fuel. Since surface behavior is closely related to the release of gases, it is crucial to study the properties of Xe on the UN surface. Density functional theory was used to study the properties of Xe gas on the UN(001) surface and subsurface layers. Different bulk and surface models of UN were established, and the formation energies of bulk and surface defects, as well as the incorporation energy of surface Xe, were calculated. Differential charge density maps were generated, and the analysis revealed that the migration of Xe atoms on the surface predominantly occurs through a vacancy mechanism. Furthermore, Xe atoms located in the subsurface and interstitial positions are less likely to escape from the surface due to the influence of surrounding atoms. Finally, the Climbing Image Nudged Elastic Band method was employed to calculate migration pathways and the associated migration energies. The modelling results indicated that surface Xe atoms’ migration exhibits a vacancy-assisted mechanism, while surface and subsurface U-vacancies on the UN surface may promote the diffusion of fission gas atoms. |
| format | Article |
| id | doaj-art-82f66c04dd5a4d0bae6f7f657e1b01cc |
| institution | Kabale University |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-82f66c04dd5a4d0bae6f7f657e1b01cc2025-08-20T03:47:52ZengMDPI AGCrystals2073-43522025-04-0115540910.3390/cryst15050409First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium MononitrideTianhao Rui0Yulin Lan1Zhuangzhuang Ma2Linyuan Lu3Yunhao Wang4Yang Yu5Mingxuan Deng6Tianxing Lan7Zhekang Zhao8Junjie Wang9Congyi Li10Haibin Zhang11College of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaSchool of Chemical Sciences, University of Auckland, Auckland 1010, New ZealandSchool of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, ChinaGlobal Institute of Future Technology, Shanghai Jiao Tong University, Shanghai 200240, ChinaCollege of Smart Energy, Shanghai Jiao Tong University, Shanghai 200240, ChinaThe fission gas uranium mononitride (UN) causes swelling and affects the properties of fission fuel. Since surface behavior is closely related to the release of gases, it is crucial to study the properties of Xe on the UN surface. Density functional theory was used to study the properties of Xe gas on the UN(001) surface and subsurface layers. Different bulk and surface models of UN were established, and the formation energies of bulk and surface defects, as well as the incorporation energy of surface Xe, were calculated. Differential charge density maps were generated, and the analysis revealed that the migration of Xe atoms on the surface predominantly occurs through a vacancy mechanism. Furthermore, Xe atoms located in the subsurface and interstitial positions are less likely to escape from the surface due to the influence of surrounding atoms. Finally, the Climbing Image Nudged Elastic Band method was employed to calculate migration pathways and the associated migration energies. The modelling results indicated that surface Xe atoms’ migration exhibits a vacancy-assisted mechanism, while surface and subsurface U-vacancies on the UN surface may promote the diffusion of fission gas atoms.https://www.mdpi.com/2073-4352/15/5/409nuclear materialselectronic structurefirst-principles calculationsfission gas behaviorsurface property |
| spellingShingle | Tianhao Rui Yulin Lan Zhuangzhuang Ma Linyuan Lu Yunhao Wang Yang Yu Mingxuan Deng Tianxing Lan Zhekang Zhao Junjie Wang Congyi Li Haibin Zhang First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride Crystals nuclear materials electronic structure first-principles calculations fission gas behavior surface property |
| title | First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride |
| title_full | First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride |
| title_fullStr | First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride |
| title_full_unstemmed | First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride |
| title_short | First-Principles Study on the Migration and Release Properties of Xe on the Surface of Uranium Mononitride |
| title_sort | first principles study on the migration and release properties of xe on the surface of uranium mononitride |
| topic | nuclear materials electronic structure first-principles calculations fission gas behavior surface property |
| url | https://www.mdpi.com/2073-4352/15/5/409 |
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