Jiang Zexin, Wang Jintao, Fang Yilin, Wang Tao, Zhou Rui, Yu Wenli, Li Rusong, Gao Ning
Rocket Force University of Engineering, Xi'an, 710025, China.
Shaanxi International Joint Research Center for Applied Technology of Controllable Neutron Source, School of Electronic Information, Xijing University, Xi'an, 710123, China.
Sci Rep. 2025 May 19;15(1):17273. doi: 10.1038/s41598-025-02046-3.
Based on particle swarm optimization algorithm and first-principle calculations, the most stable structures of 10 different PuTMO systems are predicted according to their thermodynamical, mechanical and dynamical properties. The results indicate firstly all selected 50 structures are thermodynamically stable based on formation enthalpy results. 29 of the 50 structures are then predicted to be mechanically stable according to mechanical stability criterion for different structures. And then 10 of 29 structures are selected to be dynamically stable based on calculations of phonon frequency, that is, PuTiO(Cc, Pca2_1), PuZnO(Pca2_1, P2_1/m), PuGaO(C2/m), PuMnO(Pna2_1), PuNiO(P4_1), PuFeO(C222_1), PuVO(P2_13), and PuCrO(P2_13). Finally, the electronic properties of these 10 structures were calculated. All these results provide useful information to manufacture Pu-based MOX fuels by controlling impurities through formation of PuTMO compounds and the recycling of materials in recovery process.
基于粒子群优化算法和第一性原理计算，根据10种不同的PuTMO体系的热力学、力学和动力学性质预测了其最稳定结构。结果首先表明，基于生成焓结果，所有选定的50种结构在热力学上都是稳定的。然后根据不同结构的力学稳定性判据，预测50种结构中的29种在力学上是稳定的。接着基于声子频率计算，从29种结构中选出10种是动力学稳定的，即PuTiO（Cc，Pca2_1）、PuZnO（Pca2_1，P2_1/m）、PuGaO（C2/m）、PuMnO（Pna2_1）、PuNiO（P4_1）、PuFeO（C222_1）、PuVO（P2_13）和PuCrO（P2_13）。最后，计算了这10种结构的电子性质。所有这些结果为通过形成PuTMO化合物控制杂质以及回收过程中的材料循环来制造钚基MOX燃料提供了有用信息。
