Shining a light on amorphous U2O7: A computational approach to understanding amorphous uranium materials

Mixed-phase and low-symmetry systems are widely observed among uranium oxide materials. Amorphous-U2O7 forms during the calcination of studtite, a uranyl peroxide mineral. Using a genetic algorithm search for stable crystalline phases, we have identified a potentially stable phase of U2O7 that share...

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Bibliographic Details
Published in:Optical materials 2019-03, Vol.89, p.295-298
Main Authors: Shields, Ashley E., Miskowiec, Andrew J., Niedziela, J.L., Kirkegaard, Marie C., Maheshwari, Ketan, Ambrogio, Michael W., Kapsimalis, Roger J., Anderson, Brian B.
Format: Article
Language:English
Subjects:
DFT
Genetic algorithms
Nuclear fuel materials
Structure prediction
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Summary:Mixed-phase and low-symmetry systems are widely observed among uranium oxide materials. Amorphous-U2O7 forms during the calcination of studtite, a uranyl peroxide mineral. Using a genetic algorithm search for stable crystalline phases, we have identified a potentially stable phase of U2O7 that shares structural features with experimentally observed amorphous U2O7 samples. The crystalline structure is expected to undergo a solid–solid phase change around 12 GPa. •Potentially stable U2O7 crystal phase predicted using genetic algorithms and density functional theory.•Predicted structure shares common coordination features with experimentally determined amorphous-U2O7.•Crystalline U2O7 is expected to undergo a solid–solid phase transition at 12 GPa.
ISSN:0925-3467
DOI:10.1016/j.optmat.2019.01.040