|
|||||
|
|
First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore |
|
| Authors: | Qing-yun Chen Kai-min Shih Chuan-min Meng Lie-lin Wang Hua Xie Tao Wu |
| Affiliation: | 1.Key Subject Laboratory of National Defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China2.Department of Civil Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China3.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. |
| Keywords: | Gd2Zr2O7 pyrochlore Nuclear waste Uranium solubility Density functional theory |
| 点击此处可从《化学物理学报(中文版)》浏览原始摘要信息 | |
| 点击此处可从《化学物理学报(中文版)》下载免费的PDF全文 | |