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通过搜索和调查固化材料的最优包容量,并利用密度泛函理论(DFT)对固化材料晶体进行了优化和预测,对锆石中核素原子包容量(x)进行了讨论,对相应的结构性能进行了研究,包括焓的形成、晶格畸变和态密度(DOS)。分别选择了高容量包晶(硅酸锆)和高稳定性能的晶体(Zr2Gd2O7)锆石为基本晶体,研究其固化性能。对高包容量晶的计算结果显示铈(Ce)或铀(U)原子放大能扩展硅酸锆的晶格长度,并导致形态从Fm3m形态转变为I41/AMD,使相对应的态密度远离Fermi能级。Ce和U原子在Zr1-xCe(或U)xSiO4基质中最佳包容量分别为25%和30%。这些数据与实验数据相吻合。
By investigating and investigating the optimum volumetric content of the cured material and optimizing and predicting the crystal of the cured material using density functional theory (DFT), the atomic capacity (x) of the radionuclides in zircon is discussed, and the corresponding Structural properties were studied, including enthalpy formation, lattice distortion and density of states (DOS). The zirconia with high capacity of peritectic (zirconium silicate) and high stability (Zr2Gd2O7) crystals were selected as the basic crystal respectively to study their curing properties. Calculations of high volumetric inclusions show that atomic expansion of cerium (Ce) or uranium (U) broadens the lattice length of zirconium silicate and results in the morphological transition from Fm3m to I41 / AMD and the corresponding state density away from Fermi energy level. The best packing capacity of Ce and U atoms in Zr1-xCe (or U) xSiO4 matrix is 25% and 30%, respectively. These data are consistent with the experimental data.