Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation
The interaction between fission gas Xe and grain boundaries (GBs) in polycrystalline UO2 nuclear fuel is intricate at elevated temperatures. Herein, molecular dynamics simulations were employed to investigate the structural characteristics and evolution of intergranular and intragranular Xe bubbles...
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| Language: | English |
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Elsevier
2025-03-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785425000407 |
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| author | Zhen Guo Hui Ma Danmin Peng Hongwei Bao Zhipeng Sun Yong Xin Jibin Zhang Fei Ma |
| author_facet | Zhen Guo Hui Ma Danmin Peng Hongwei Bao Zhipeng Sun Yong Xin Jibin Zhang Fei Ma |
| author_sort | Zhen Guo |
| collection | DOAJ |
| description | The interaction between fission gas Xe and grain boundaries (GBs) in polycrystalline UO2 nuclear fuel is intricate at elevated temperatures. Herein, molecular dynamics simulations were employed to investigate the structural characteristics and evolution of intergranular and intragranular Xe bubbles in UO2. The results indicate that temperature elevating will significantly disorder the atomic structure and geometry of Xe bubbles, as a result, the pressure of Xe bubbles is lowered with expanded volume. Especially, the intergranular Xe bubbles are more sensitive to temperature and, generally, they suffer the higher pressure with the smaller volume, as compared to those of the intragranular Xe bubbles. The higher the temperature, the faster the migration of GBs. Consequently, at the lower temperature, GBs migrate at a lower migration rate, so that Xe atoms have enough time to diffuse into GBs when Xe bubbles meet GBs, while only part of Xe atoms are diffused into GBs at the higher temperature, and the residual Xe atoms are left behind GBs, with the bubble morphology changing from cluster-shaped into short-rod like. The elevated temperature and the Xe atoms diffused into GBs could promote the migration of GBs. However, the residual Xe bubble hinders the migration of GBs. Interestingly, reordering of the disrupted atomic structure occurs in Σ5b STGB, which might alter the shear-coupling factor β value from negative to positive, leading to an opposite migration of GBs at 1200 K or higher. The results are of significant guidance to understanding on Xe bubble structure and GB migration. |
| format | Article |
| id | doaj-art-191afecb55b64f75b970f2b5a2672b49 |
| institution | Kabale University |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-191afecb55b64f75b970f2b5a2672b492025-01-16T04:28:48ZengElsevierJournal of Materials Research and Technology2238-78542025-03-0135743753Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulationZhen Guo0Hui Ma1Danmin Peng2Hongwei Bao3Zhipeng Sun4Yong Xin5Jibin Zhang6Fei Ma7State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049, Shaanxi, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049, Shaanxi, ChinaScience and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute China, Chengdu, 610213, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049, Shaanxi, China; Corresponding author.Science and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute China, Chengdu, 610213, ChinaScience and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute China, Chengdu, 610213, China; Corresponding author.Science and Technology on Reactor System Design Technology Laboratory, Nuclear Power Institute China, Chengdu, 610213, ChinaState Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, 710049, Shaanxi, China; Corresponding author.The interaction between fission gas Xe and grain boundaries (GBs) in polycrystalline UO2 nuclear fuel is intricate at elevated temperatures. Herein, molecular dynamics simulations were employed to investigate the structural characteristics and evolution of intergranular and intragranular Xe bubbles in UO2. The results indicate that temperature elevating will significantly disorder the atomic structure and geometry of Xe bubbles, as a result, the pressure of Xe bubbles is lowered with expanded volume. Especially, the intergranular Xe bubbles are more sensitive to temperature and, generally, they suffer the higher pressure with the smaller volume, as compared to those of the intragranular Xe bubbles. The higher the temperature, the faster the migration of GBs. Consequently, at the lower temperature, GBs migrate at a lower migration rate, so that Xe atoms have enough time to diffuse into GBs when Xe bubbles meet GBs, while only part of Xe atoms are diffused into GBs at the higher temperature, and the residual Xe atoms are left behind GBs, with the bubble morphology changing from cluster-shaped into short-rod like. The elevated temperature and the Xe atoms diffused into GBs could promote the migration of GBs. However, the residual Xe bubble hinders the migration of GBs. Interestingly, reordering of the disrupted atomic structure occurs in Σ5b STGB, which might alter the shear-coupling factor β value from negative to positive, leading to an opposite migration of GBs at 1200 K or higher. The results are of significant guidance to understanding on Xe bubble structure and GB migration.http://www.sciencedirect.com/science/article/pii/S2238785425000407UO2Xe bubblesGrain boundariesMolecular dynamicsShear loading |
| spellingShingle | Zhen Guo Hui Ma Danmin Peng Hongwei Bao Zhipeng Sun Yong Xin Jibin Zhang Fei Ma Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation Journal of Materials Research and Technology UO2 Xe bubbles Grain boundaries Molecular dynamics Shear loading |
| title | Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation |
| title_full | Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation |
| title_fullStr | Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation |
| title_full_unstemmed | Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation |
| title_short | Temperature effects on Xe bubble structure and grain boundary migration in UO2: A molecular dynamics simulation |
| title_sort | temperature effects on xe bubble structure and grain boundary migration in uo2 a molecular dynamics simulation |
| topic | UO2 Xe bubbles Grain boundaries Molecular dynamics Shear loading |
| url | http://www.sciencedirect.com/science/article/pii/S2238785425000407 |
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