Find in Library
Search millions of books, articles, and more
Indexed Open Access Databases
First-Principles Study of Thermo-Physical Properties of Pu-Containing Gd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>
oleh: Pengcheng Li, Fengai Zhao, Haiyan Xiao, Haibin Zhang, Hengfeng Gong, Sa Zhang, Zijiang Liu, Xiaotao Zu
Format: | Article |
---|---|
Diterbitkan: | MDPI AG 2019-02-01 |
Deskripsi
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<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub> 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 Gd<sub>2−y</sub>Pu<sub>y</sub>Zr<sub>2</sub>O<sub>7</sub> and Gd<sub>2</sub>Zr<sub>2−y</sub>Pu<sub>y</sub>O<sub>7</sub> 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 Gd<sub>2</sub>Zr<sub>2</sub>O<sub>7</sub>, which will be important for further investigation of nuclear waste immobilization by pyrochlores.