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

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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 languageEnglish
Pages (from-to)295-298
Number of pages4
JournalOptical Materials
Volume89
DOIs
StatePublished - 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

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