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Nanomaterials 2019, 9(2), 196; https://doi.org/10.3390/nano9020196

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

1
School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, China
2
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, China
3
Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, China
4
Department of ATF R&D, China Nuclear Power Technology Research Institute Co., Ltd., Shenzhen 518000, China
5
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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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. 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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