Effects of Point Defects on the Stable Occupation, Diffusion and Nucleation of Xe and Kr in UO_{2}
Abstract
:1. Introduction
2. Simulation Method
2.1. Interatomic Potential
2.2. MD Simulation Setup
2.2.1. Stable Occupation of Xe/Kr Cluster in UO_{2}-Containing Point Defects
2.2.2. Diffusion of Xe/Kr Cluster in UO_{2}
2.2.3. Nucleation of Xe/Kr Cluster in UO_{2}-Containing Point Defects
3. Results and Discussion
3.1. Stable Occupation of Xe/Kr Cluster in UO_{2}-Containing Point Defects
3.2. Diffusion of Xe/Kr Cluster in UO_{2}
3.3. Nucleation of Xe/Kr Cluster in UO_{2}-Containing Point Defects
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Number of Xe | Diffusion Energy Barrier (eV) | Diffusion Prefactor (m^{2}/s) |
---|---|---|
Xe_{1} | 2.11 | 1.8 × 10^{−5} |
Xe_{2} | 2.15 | 0.35 × 10^{−5} |
Xe_{3} | 2.07 | 0.25 × 10^{−5} |
Number of Kr | Diffusion energy Barrier (eV) | Diffusion Prefactor (m^{2}/s) |
---|---|---|
Kr_{1} | 2.31 | 0.12 × 10^{−3} |
Kr_{2} | 1.89 | 0.20 × 10^{−5} |
Kr_{3} | 1.95 | 0.12 × 10^{−5} |
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Wang, L.; Wang, Z.; Xia, Y.; Chen, Y.; Liu, Z.; Wang, Q.; Wu, L.; Hu, W.; Deng, H. Effects of Point Defects on the Stable Occupation, Diffusion and Nucleation of Xe and Kr in UO_{2}. Metals 2022, 12, 789. https://doi.org/10.3390/met12050789
Wang L, Wang Z, Xia Y, Chen Y, Liu Z, Wang Q, Wu L, Hu W, Deng H. Effects of Point Defects on the Stable Occupation, Diffusion and Nucleation of Xe and Kr in UO_{2}. Metals. 2022; 12(5):789. https://doi.org/10.3390/met12050789
Chicago/Turabian StyleWang, Li, Zhen Wang, Yaping Xia, Yangchun Chen, Zhixiao Liu, Qingqing Wang, Lu Wu, Wangyu Hu, and Huiqiu Deng. 2022. "Effects of Point Defects on the Stable Occupation, Diffusion and Nucleation of Xe and Kr in UO_{2}" Metals 12, no. 5: 789. https://doi.org/10.3390/met12050789