In this study, an ab initio calculation is performed to investigate the uranium solubility in different sites of Gd2Zr2O7 pyrochlore. The Gd2Zr2O7 maintains its pyrochlore structure at low uranium dopant levels, and the lattice constants of Gd2(Zr2-yUy)O7 and (Gd2-yUy)Zr2O7 are generally expressed as being linearly related to the uranium content y. Uranium is found to be a preferable substitute for the B-site gadolinium atoms in cation-disordered Gd2Zr2O7 (where gadolinium and zirconium atoms are swapped) over the A-site gadolinium atoms in ordered Gd2Zr2O7 due to the lower total energy of (Gd2-yZry)(Zr2-yUy)O7. The theoretical findings present a reasonable explanation of recent experiment results.
Cite
@article{arxiv.1504.07601,
title = {Ab initio density functional theory study of uranium solubility in Gd2Zr2O7 pyrochlore},
author = {Qing-yun Chen and Kai-min Shih and Chuan-min Meng and Chang-zhong Liao and Lie-lin Wang and Hua Xie and Hui-yi Lv and Tao Wu and Shi-yin Ji and Yu-zhu Huang},
journal= {arXiv preprint arXiv:1504.07601},
year = {2015}
}