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Localization Model Description of Diffusion and Structural Relaxation in Superionic Crystalline UO2

Published

Author(s)

Jack F. Douglas, Hao Zhang, Xinyi Wang

Abstract

e test the Localization Model (LM) prediction of a parameter-free relationship between the α-structural relaxation time τα and oxygen ion diffusion coefficient DO with the Debye-Waller factor for crystalline UO2 under superionic conditions where large anharmonic interactions lead to non-Arrhenius relaxation and high ion mobility. As in a previous study of structural relaxation in Cu-Zr metallic glass materials having a range of compositions, we find that the LM relationship between the picosecond atomic dynamics (‘fast’ beta relaxation) and the long-time structural relaxation time and oxygen ion diffusion coefficient holds to an excellent approximation without any free parameters over the full range of temperatures and pressures investigated in our simulations.
Citation
The Journal of Chemical Physics

Keywords

superionic UO2, Localization model, diffusion coefficient, structural relaxation, Debye-Waller factor, beta relaxation

Citation

Douglas, J. , Zhang, H. and Wang, X. (2019), Localization Model Description of Diffusion and Structural Relaxation in Superionic Crystalline UO2, The Journal of Chemical Physics (Accessed December 7, 2021)
Created August 15, 2019, Updated April 24, 2020