Anisotropic atomic mobilities of hcp Zr(O) solid solution and their application in description of early-stage oxidation process of pure Zr

Abstract The anisotropic atomic mobilities in hcp Zr(O) were first assessed based on all the literature diffusivities along different orientations. The reliable set of atomic mobilities in hcp Zr(O) was then chosen through comprehensive comparison between the model-predicted diffusion properties with the experimental/theoretical data. It was interestingly found that the diffusion properties in hcp Zr(O) tend to be isotropic as the temperature increases, and an isotropic point exists for anisotropic interdiffusivities at each temperature. Furthermore, quantitative simulation of the early-stage oxidation process of pure Zr was performed, illustrating that the bulk diffusion along the a–b plane predominates the oxidation process.