Abstract
Using Ce atom as the surrogate for tetravalence actinides, the structure stability, chemical bonding and solubility of Zr1-xCexSiO4 have been investigated by combing first principles calculations and static leach test (MCC-1) experimentally to understand the effect of actinides on stability of ZrSiO4. The structural analysis indicates that the high symmetry of [CeO8] polyhedron could well maintain the structural stability of Zr1-xCexSiO4. However, due to the longer and weaker CeO bond than ZrO bond, LRCe is slightly higher than LRZr. Besides, the LRZr and LRCe 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 ZrSiO4.
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