| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 11001699 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms | 2018 | 6 Pages |
Abstract
The solubility of Pu and Ce in Gd2Sn2O7 pyrochlore has been investigated by the first principles calculation based on the density functional theory plus Hubbard U correction. The capacity of Pu and Ce substitution in Gd2Sn2O7, as well as the structural properties and the electronic distribution of Gd2âyPuySn2O7 (yâ¯=â¯0, 0.5, 1.0, 1.5, 2.0) has been studied. Our energetic analysis suggests that Pu can only perform A-site incorporation in Gd2Sn2O7, and Ce is unable to accomplish substitution in both A and B sites. This result indicates that from the aspect of energy properties, the reliability of Ce surrogate for Pu in the research of stannate pyrochlores requires further investigation. The structural and electronic calculation elucidates that Pu immobilization will weaken the radiation resistance of Gd2Sn2O7 and Pu presents as a reduced charge state in the solid solution.
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Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
Y.H. Wang, Y.H. Li, C.G. Liu, X. Liu,