The solubility of cerium in La<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub> by DFT聽+聽U calculations

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The solubility of cerium in La₂Ti₂O₇ by DFT聽+聽U calculations

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作者：C.G. Liu^a ; D.Y. Yang^a ; L.J. Chen^a ; ^b ; H. Liu^a ; Y. Xia^a ; J. Wen^a ; L.Y. Dong^a ; K.Q. Zhang^a ; A.Z. Xiang^a ; Y.H. Li^a ; ^{liyuhong@lzu.edu.cn" class="auth_mail" title="E-mail the corresponding author}
关键词：DFT + U ; Solubility of cerium in La2Ti2O7 ; Radiation resistance ; Charge state
刊名：Journal of Alloys and Compounds
出版年：2015
出版时间：5 November 2015
年：2015
卷：648
期：Complete
页码：609-614
全文大小：1615 K

文摘

•: La₂Ti₂O₇–Ce₂Ti₂O₇ solid solution exits over the entire range of cerium content from 0 to 2.
•: Cerium incorporation in La₂Ti₂O₇ may lead to increased radiation resistance of La_2−yCe_yTi₂O₇ (0 ≤ y ≤ 2) .
•: Cerium in the solid solution of La_2−yCe_yTi₂O₇ (0 ≤ y ≤ 2) exhibits a reduced charge state.

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