Journal Article

FZJ-2020-02812

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Formation enthalpy of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds

Kowalski, P. (Corresponding author)FZJ*

2020
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/26232  doi:10.1016/j.scriptamat.2020.07.048

Abstract: 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.

Note: Arbeit entstand am IEK-6

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Contributing Institute(s):

1. IEK-13 (IEK-13)
2. Nukleare Entsorgung und Reaktorsicherheit (IEK-6)
3. JARA - HPC (JARA-HPC)

Research Program(s):

1. 113 - Methods and Concepts for Material Development (POF3-113) (POF3-113)
2. 161 - Nuclear Waste Management (POF3-161) (POF3-161)
3. Atomistic modeling of radionuclide-bearing materials for safe management of high level nuclear waste. (jiek61_20181101) (jiek61_20181101)

Appears in the scientific report 2020

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