Publication Date:
2019
Description:
Abstract
A theoretical study of Th accommodation in Gd2Zr2O7 has been performed by density functional theory. Our calculations show that although thorium has only one charge state of Th4+, it can be incorporated into both Gd3+ and Zr4+ sites in Gd2Zr2O7, depending on the chemical environments. Th occupation at Gd3+ site results in charge redistribution and the excess electrons introduced by Th are transferred to the neighboring Zr ions. As compared with the pure state, Th‐containing Gd2Zr2O7 pyrochlores are probably more inclined to undergo order‐disorder transformation and are less susceptible to radiation‐induced amorphization.
Print ISSN:
0002-7820
Electronic ISSN:
1551-2916
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
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