Molecular dynamics simulation study of the effect of Ce4+ incorporation at Zr site on the threshold displacement energy in Y4Zr3O12 material

M Ado and QY Wang and SA Ibrahim and SO Adede and YS Song and I Alfasatleh, JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 61, 1341-1348 (2024).

DOI: 10.1080/00223131.2024.2320792

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 (E-d) for each atom within the delta-phase Y4Zr3O12 material along 100 different directions. The minimum E-d 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 E-d values for Zr atoms. The presence of Ce also decreases the minimum E-d for Y at x = 0.5 and for O-I at x = 0.125, while increasing the minimum E-d for O-II 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.

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