| Autor: |
Ado, Mohammed, Wang, Qingyu, Ibrahim, Shehu Adam, Adede, Simon Ochieng, Song, Yushou, Alfasatleh, Ibrahim |
| Zdroj: |
Journal of Nuclear Science & Technology; Oct2024, Vol. 61 Issue 10, p1341-1348, 8p |
| Abstrakt: |
This study utilizes classical molecular dynamics (MD) simulations to examine the structure and the impact of cerium (Ce4+) incorporation, serving as a surrogate for plutonium (Pu), at the zirconium (Zr4+) site on the threshold displacement energy (Ed) for each atom within the δ-phase Y4Zr3O12 material along 100 different directions. The minimum Ed values obtained for Y, Zr, and O in Y4Zr3O12 are 50 eV, 60 eV, and 25 eV, respectively. Notably, the Y cation is more prone to displacement than the Zr cations, while oxygen anions are even more easily displaced than cations, requiring less energy for displacement. Furthermore, the incorporation of Ce4+ at the Zr4+ site in the Y4Zr3-3xCe3xO12 (0 ≤ x ≤ 0.5) system reduces both the minimum and average Ed values for Zr atoms. The presence of Ce also decreases the minimum Ed for Y at x = 0.5 and for OI at x = 0.125, while increasing the minimum Ed for OII at x = 0.25. These findings suggest that the incorporation of Ce can influence the radiation resistance of the Y4Zr3O12 material, thereby offering insights into potential strategies for enhancing its performance under radiation conditions. [ABSTRACT FROM AUTHOR] |
| Databáze: |
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