Using Ce atom as the surrogate for tetravalence actinides, the structure stability, chemical bonding and solubility of Zr_1-xCe_xSiO₄ 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 Zr_1-xCe_xSiO₄. However, due to the longer and weaker CeO bond than ZrO 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 ZrSiO₄.

以铈原子为四价act系元素的替代物，通过结合第一性原理计算和静态浸出试验（MCC-1），对Zr _{1- x} Ce _x SiO ₄的结构稳定性，化学键和溶解度进行了实验研究，以了解其作用。系元素对ZrSiO ₄稳定性的影响。结构分析表明，[CeO ₈ ]多面体的高对称性可以很好地保持Zr _{1- x} Ce _x SiO ₄的结构稳定性。但是，由于Ce O键比Zr O键更长和更弱，因此LR _Ce略高于LR _Zr。此外，酸浸液中的LR _Zr和LR _Ce最高，其次是碱浸液和去离子水系统。值得一提的是，-22.254 eV的负溶液能表明，预先存在的Zr空位在能量上最喜欢容纳替代Ce杂质的act系元素或四价act系元素，并具有轻微的结构变形，显示出ZrSiO ₄的强结构和化学稳定性。