Localization Model Description of Diffusion and Structural Relaxation in Superionic Crystalline UO2
Jack F. Douglas, Hao Zhang, Xinyi Wang
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.
, Zhang, H.
and Wang, X.
Localization Model Description of Diffusion and Structural Relaxation in Superionic Crystalline UO2, The Journal of Chemical Physics
(Accessed December 6, 2023)