Formation enthalpy of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds

被引：23
作者：
Kowalski, Piotr M. [1 ,2 ]
机构：
[1] Forschungszentrum Julich, Inst Energy & Climate Res IEK 13, Wilhelm Johnen Str, D-52425 Julich, Germany
[2] JARA High Performance Comp, Schinkelstr 2, D-52062 Aachen, Germany
来源：
SCRIPTA MATERIALIA | 2020年 / 189卷
关键词：
Ab initio calculations; Ceramics; Formation enthalpies; Materials stability; Nuclear waste management; RADIATION TOLERANCE; PHASE-TRANSITION; WASTE FORM; PYROCHLORE; DISORDER; PLUTONIUM; LANTHANUM; FLUORITE; THERMOCHEMISTRY; IMMOBILIZATION;
D O I：
10.1016/j.scriptamat.2020.07.048
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
We performed systematic ab initio calculations of the formation enthalpies of Ln(2)B(2)O(7)-type (B=Ti,Sn,Hf,Zr) compounds in pyrochlore, weberite and defect fluorite structure. The comparison with the experimental data shows that except the B = Ti case, the defect fluorite phase is unstable in the entire range of considered compositions and weberite structure fits much better the measured thermochemistry data. We found that for the Ln(2)Hf(2)O(7) and Ln(2)Zr(2)O(7) compositions weberite is more stable than pyrochlore for lanthanides after Dy and Gd, respectively. This clearly indicates the importance of the short-range ordering for determination of stability field of pyrochlore-type compounds. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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页码：7 / 10
页数：4
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