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- W2912250263 abstract "A density functional theory plus Hubbard U method is used to investigate how the incorporation of Pu waste into Gd2Zr2O7 pyrochlore influences its thermo-physical properties. It is found that immobilization of Pu at Gd-site of Gd2Zr2O7 has minor effects on the mechanical and thermal properties, whereas substitution of Pu for Zr-site results in remarkable influences on the structural parameters, elastic moduli, elastic isotropy, Debye temperature and electronic structure. The discrepancy in thermo-physical properties between Gd2−yPuyZr2O7 and Gd2Zr2−yPuyO7 may be a result of their different structural and electronic structures. This study provides a direct insight into the thermo-physical properties of Pu-containing Gd2Zr2O7, which will be important for further investigation of nuclear waste immobilization by pyrochlores." @default.
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- W2912250263 date "2019-02-03" @default.
- W2912250263 modified "2023-10-18" @default.
- W2912250263 title "First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd2Zr2O7" @default.
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- W2912250263 doi "https://doi.org/10.3390/nano9020196" @default.
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