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第一性原理模拟U在Gd2Zr2O7烧绿石中的固溶
陈青云1, Kaimin Shih*2, 孟川民*3, 王烈林1, 谢华1, 吴涛1
1.西南科技大学核废物环境与安全国防重点学科实验室,绵阳 621010;2.香港大学城市工程学院,香港;3.中国工程物理研究院流体物理研究所,绵阳621900
摘要:
采用第一性原理密度泛函理论模拟U在Gd2Zr2O7烧绿石中的固溶,在低浓度U掺杂时,Gd2Zr2O7烧绿石保持烧绿石结构;随着U掺杂浓度增加,Gd2(Zr{2-y}Uy)O7和(Gd{2-y}Uy)Zr2O7体系的晶格常数发生线性变化.计算结果表明,由于总能较低,U原子更偏向于替代无序换位后Gd2Zr2O7晶格中B位的Gd原子.
关键词:  Gd2Zr2O7烧绿石,核废物,U固溶,密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1506121
分类号:
基金项目:
First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore
Qing-yun Chen1, Kai-min Shih*2, Chuan-min Meng*3, Lie-lin Wang1, Hua Xie1, Tao Wu1
1.Key Subject Laboratory of National Defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China;2.Department of Civil Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China;3.Key Lab for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
Abstract:
Ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of Gd2(Zr{2-y}Uy)O7 and (Gd{2-y}Uy)Zr2O7 are gen-erally expressed as being linearly related to the uranium content y. Uranium is found to be a preferable substitute for the B-site gadolinium atoms in cation-disordered Gd2Zr2O7 (where gadolinium and zirconium atoms are swapped) over the A-site gadolinium atoms in orderedGd2Zr2O7 due to the lower total energy of (Gd{2-y}Zry)(Zr{2-y}Uy)O7.
Key words:  Gd2Zr2O7 pyrochlore, Nuclear waste, Uranium solubility, Density functional theory