#diffusion models
Sep 2026
Unveiling the oxygen-mediated hopping and defect effects of H+ in monoclinic ZrO2: A DFT+KMC study
During the aqueous corrosion of zirconium alloy cladding, the diffusion behavior of hydrogen within the oxide layer is a critical factor governing the hydrogen uptake rate. As the migration mechanisms of hydrogen in monoclinic zirconia (m-ZrO2) and the influence of defects on its diffusion remain unclear, there is stil...
Tun Chen, Zhipeng Sun, Min Li et al.
· The Journal of Chemical Phys... · 0 citations