This title appears in the Scientific Report :
2020
Please use the identifier:
http://hdl.handle.net/2128/26232 in citations.
Please use the identifier: http://dx.doi.org/10.1016/j.scriptamat.2020.07.048 in citations.
Formation enthalpy of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds
Formation enthalpy of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds
We performed systematic ab initio calculations of the formation enthalpies of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds in pyrochlore, weberite and defect fluorite structure. The comparison with the experimental data shows that except the case, the defect fluorite phase is unstable in the entire range...
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Personal Name(s): | Kowalski, Piotr (Corresponding author) |
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Contributing Institute: |
JARA - HPC; JARA-HPC Nukleare Entsorgung; IEK-6 IEK-13; IEK-13 |
Published in: | Scripta materialia, 189 (2020) S. 7 - 10 |
Imprint: |
Amsterdam [u.a.]
Elsevier Science
2020
|
DOI: |
10.1016/j.scriptamat.2020.07.048 |
Document Type: |
Journal Article |
Research Program: |
Atomistic modeling of radionuclide-bearing materials for safe management of high level nuclear waste. Nuclear Waste Management Methods and Concepts for Material Development |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1016/j.scriptamat.2020.07.048 in citations.
We performed systematic ab initio calculations of the formation enthalpies of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds in pyrochlore, weberite and defect fluorite structure. The comparison with the experimental data shows that except the 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 Ln2Hf2O7 and Ln2Zr2O7 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. |