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Nanomaterials 2019, 9(2), 196;

First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd2Zr2O7

School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, China
Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, China
Department of ATF R&D, China Nuclear Power Technology Research Institute Co., Ltd., Shenzhen 518000, China
Department of Physics, Lanzhou City University, Lanzhou 730070, China
Authors to whom correspondence should be addressed.
Received: 2 January 2019 / Revised: 30 January 2019 / Accepted: 31 January 2019 / Published: 3 February 2019
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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. View Full-Text
Keywords: DFT+U; Gd2Zr2O7; nuclear waste; mechanical properties DFT+U; Gd2Zr2O7; nuclear waste; mechanical properties

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Li, P.; Zhao, F.; Xiao, H.; Zhang, H.; Gong, H.; Zhang, S.; Liu, Z.; Zu, X. First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd2Zr2O7. Nanomaterials 2019, 9, 196.

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