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An abnormal incorporation behavior of Th in Gd 2 Zr 2 O 7 : A first‐principles study
Author(s) -
Zhao Fengai,
Xiao Haiyan,
Zhang Haibin,
Li Pengcheng,
Shen Huahai,
Zu Xiaotao
Publication year - 2020
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.16875
Subject(s) - thorium , redistribution (election) , ion , electron , materials science , zirconium , density functional theory , crystallography , atomic physics , chemistry , uranium , computational chemistry , physics , nuclear physics , metallurgy , organic chemistry , politics , political science , law
A theoretical study of Th accommodation in Gd 2 Zr 2 O 7 has been performed by density functional theory. Our calculations show that although thorium has only one charge state of Th 4+ , it can be incorporated into both Gd 3+ and Zr 4+ sites in Gd 2 Zr 2 O 7 , depending on the chemical environments. Th occupation at Gd 3+ 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 Gd 2 Zr 2 O 7 pyrochlores are probably more inclined to undergo order‐disorder transformation and are less susceptible to radiation‐induced amorphization.