Qing-yun Chen, Kai-min Shih, Chuan-min Meng, Lie-lin Wang, Hua Xie, Tao Wu. First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 733-738. doi: 10.1063/1674-0068/28/cjcp1506121
Citation: Qing-yun Chen, Kai-min Shih, Chuan-min Meng, Lie-lin Wang, Hua Xie, Tao Wu. First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 733-738. doi: 10.1063/1674-0068/28/cjcp1506121

First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore

doi: 10.1063/1674-0068/28/cjcp1506121
Funds:  This work was supported by the General Research Fund Scheme of the Research Grants Council of Hong Kong (No.715612 and No.17206714), the National Nat-ural Science Foundation of China (No.11304254 and No.21101129), and the Key Subject Laboratory Foun-dation of National Defense for Radioactive Waste En-vironmental Security of SWUST (No.13zxnk09 and No.13zxnk11).
  • Received Date: 2015-06-08
  • 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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First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore

doi: 10.1063/1674-0068/28/cjcp1506121
Funds:  This work was supported by the General Research Fund Scheme of the Research Grants Council of Hong Kong (No.715612 and No.17206714), the National Nat-ural Science Foundation of China (No.11304254 and No.21101129), and the Key Subject Laboratory Foun-dation of National Defense for Radioactive Waste En-vironmental Security of SWUST (No.13zxnk09 and No.13zxnk11).

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.

Qing-yun Chen, Kai-min Shih, Chuan-min Meng, Lie-lin Wang, Hua Xie, Tao Wu. First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 733-738. doi: 10.1063/1674-0068/28/cjcp1506121
Citation: Qing-yun Chen, Kai-min Shih, Chuan-min Meng, Lie-lin Wang, Hua Xie, Tao Wu. First Principles Study of Uranium Solubility in Gd2Zr2O7 Pyrochlore[J]. Chinese Journal of Chemical Physics , 2015, 28(6): 733-738. doi: 10.1063/1674-0068/28/cjcp1506121

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