| 第一性原理模拟U在Gd2Zr2O7烧绿石中的固溶 |
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| 引用本文： | 陈青云,Kaimin Shih,孟川民,王烈林,谢华,吴涛.第一性原理模拟U在Gd2Zr2O7烧绿石中的固溶[J].化学物理学报,2015,28(6):733-738. |
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| 作者姓名： | 陈青云 Kaimin Shih 孟川民 王烈林 谢华 吴涛 |
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| 作者单位： | 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,香港大学城市工程学院，香港,中国工程物理研究院流体物理研究所，绵阳621900,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,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,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 |
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| 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．
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| 关 键 词： | Gd2Zr2O7烧绿石，核废物，U固溶，密度泛函理论 |
| 收稿时间： | 6/8/2015 12:00:00 AM |
First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore |
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| Qing-yun Chen,Kai-min Shih,Chuan-min Meng,Lie-lin Wang,Hua Xie and Tao Wu.First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore[J].Chinese Journal of Chemical Physics,2015,28(6):733-738. |
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| Authors: | Qing-yun Chen Kai-min Shih Chuan-min Meng Lie-lin Wang Hua Xie and Tao Wu |
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| Institution: | Key Subject Laboratory of National Defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China,Department of Civil Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China,Key Lab for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900,Key Subject Laboratory of National Defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China,Key Subject Laboratory of National Defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China and Key Subject Laboratory of National Defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China |
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| 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. |
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| Keywords: | Gd2Zr2O7 pyrochlore Nuclear waste Uranium solubility Density functional theory |
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