Li Pengcheng, Zhao Fengai, Xiao Haiyan, Zhang Haibin, Gong Hengfeng, Zhang Sa, Liu Zijiang, Zu Xiaotao
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.
Nanomaterials (Basel). 2019 Feb 3;9(2):196. doi: 10.3390/nano9020196.
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 GdPuZr₂O₇ and Gd₂ZrPuO₇ 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.
采用密度泛函理论加哈伯德U方法来研究钚废物掺入Gd₂Zr₂O₇烧绿石中如何影响其热物理性质。研究发现，钚固定在Gd₂Zr₂O₇的钆位点对力学和热学性质影响较小，而钚替代锆位点会对结构参数、弹性模量、弹性各向异性、德拜温度和电子结构产生显著影响。GdPuZr₂O₇和Gd₂ZrPuO₇热物理性质的差异可能是由于它们不同的结构和电子结构所致。本研究直接深入了解了含钚Gd₂Zr₂O₇的热物理性质，这对于进一步研究烧绿石固定核废料具有重要意义。
