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First-principles calculations and experiments for Ce4+ effects on structure and chemical stabilities of Zr1-xCexSiO4.

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Title: First-principles calculations and experiments for Ce4+ effects on structure and chemical stabilities of Zr1-xCexSiO4.
Authors: Li, Shuyang1, Yang, Xiaoyong1, Liu, Jian1, Zhao, Xiaofeng1, Hussain, Shahid2, Ding, Yi1, Yi, Yong1, Duan, Tao1 duant@ustc.edu.cn
Source: Journal of Nuclear Materials. Feb2019, Vol. 514, p276-283. 8p.
Subjects: Chemical bonds, Impurity-dislocation interactions, Structural stability, Chemical stability, Actinide elements
Abstract: Abstract Using Ce atom as the surrogate for tetravalence actinides, the structure stability, chemical bonding and solubility of Zr 1- x Ce x SiO 4 have been investigated by combing first principles calculations and static leach test (MCC-1) experimentally to understand the effect of actinides on stability of ZrSiO 4. The structural analysis indicates that the high symmetry of [CeO 8 ] polyhedron could well maintain the structural stability of Zr 1- x Ce x SiO 4. However, due to the longer and weaker Ce O bond than Zr O bond, LR Ce is slightly higher than LR Zr. Besides, the LR Zr and LR Ce are highest in acid leaching solution, followed in alkaline leaching solution and deionized water system. Worth noted, the negative solution energy of −22.254 eV indicates the pre-existing Zr vacancy is energetically favorite to accommodate actinides surrogate Ce impurities or quadrivalent actinides with slight structural deformation, showing the strong structural and chemical stabilities of ZrSiO 4. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:Abstract Using Ce atom as the surrogate for tetravalence actinides, the structure stability, chemical bonding and solubility of Zr 1- x Ce x SiO 4 have been investigated by combing first principles calculations and static leach test (MCC-1) experimentally to understand the effect of actinides on stability of ZrSiO 4. The structural analysis indicates that the high symmetry of [CeO 8 ] polyhedron could well maintain the structural stability of Zr 1- x Ce x SiO 4. However, due to the longer and weaker Ce O bond than Zr O bond, LR Ce is slightly higher than LR Zr. Besides, the LR Zr and LR Ce are highest in acid leaching solution, followed in alkaline leaching solution and deionized water system. Worth noted, the negative solution energy of −22.254 eV indicates the pre-existing Zr vacancy is energetically favorite to accommodate actinides surrogate Ce impurities or quadrivalent actinides with slight structural deformation, showing the strong structural and chemical stabilities of ZrSiO 4. [ABSTRACT FROM AUTHOR]
ISSN:00223115
DOI:10.1016/j.jnucmat.2018.12.014