Abstract
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.
Original language | English |
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Pages (from-to) | 295-298 |
Number of pages | 4 |
Journal | Optical Materials |
Volume | 89 |
DOIs | |
State | Published - Mar 2019 |
Funding
This research used resources of the Compute and Data Environment for Science (CADES) at Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC05-00OR22725 . A. E. S would like to gratefully acknowledge the U.S. Department of Homeland Security for the postdoctoral fellowship.
Keywords
- DFT
- Genetic algorithms
- Nuclear fuel materials
- Structure prediction