November 2023

Conference Paper

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

By:
Shields, Ashley E; Miskowiec, Andrew J; Niedziela, Jennifer L; Kirkegaard, Marie C; Maheshwari, Ketan C; Ambrogio, Michael W; Kapsimalis, Roger J; Anderson, Brian B
Journal Name:
Optical Materials
Page Number:
295-298
Volume:
89
Publication Date:
November 9, 2023
Conference Name:
Europhysical Defects in Insulating Materials
Conference Location:
Bydogoszcz, Poland
Conference Sponsor:
University of Bydgoszcz
View DOI Listing:
https://doi.org/10.1016/j.optmat.2019.01.040

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.