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000878372 1001_ $$0P:(DE-Juel1)137024$$aKowalski, Piotr$$b0$$eCorresponding author
000878372 245__ $$aFormation enthalpy of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds
000878372 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2020
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000878372 520__ $$aWe performed systematic ab initio calculations of the formation enthalpies of Ln2B2O7-type (B=Ti,Sn,Hf,Zr) compounds in pyrochlore, weberite and defect fluorite structure. The comparison with the experimental data shows that except the case, the defect fluorite phase is unstable in the entire range of considered compositions and weberite structure fits much better the measured thermochemistry data. We found that for the Ln2Hf2O7 and Ln2Zr2O7 compositions weberite is more stable than pyrochlore for lanthanides after Dy and Gd, respectively. This clearly indicates the importance of the short-range ordering for determination of stability field of pyrochlore-type compounds.
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000878372 536__ $$0G:(DE-Juel1)jiek61_20181101$$aAtomistic modeling of radionuclide-bearing materials for safe management of high level nuclear waste. (jiek61_20181101)$$cjiek61_20181101$$fAtomistic modeling of radionuclide-bearing materials for safe management of high level nuclear waste.$$x2
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