First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>

First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>

A density functional theory plus Hubbard U method is used to investigate how the incorporation of Pu waste into Gd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> pyrochlore influences its thermo-physical properties. It is found that immobilization of Pu at Gd-site of Gd&l...

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Bibliographic Details
Main Authors: Pengcheng Li, Fengai Zhao, Haiyan Xiao, Haibin Zhang, Hengfeng Gong, Sa Zhang, Zijiang Liu, Xiaotao Zu
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Nanomaterials
Subjects:
DFT+U
Gd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>
nuclear waste
mechanical properties
Online Access:https://www.mdpi.com/2079-4991/9/2/196

Internet

https://www.mdpi.com/2079-4991/9/2/196

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