Activation energy of oxygen diffusion: A possible indicator of supercurrents through YBa2Cu3O7 grain boundaries

Oxygen diffusion is the main transportation form during the preparation process of polycrystalline super-conductor YBa2Cu3O7 (YBCO) thin films. Especially the diffusion of oxygen ions in grain boundaries (GBs) can lead to the formation of oxygen vacancies, and finally have an impact on the critical current density (J(c)) of YBCO conductors. To deeply understand the supercurrent-limiting mechanism of GBs, for an YBCO bicrystal (containing a single GB), in this article we intensively studied the diffusion of oxygen ions through GB region by molecular dynamics simulations. The calculated results show that the oxygen diffusion in the YBCO bicrystals can be enhanced in GBs, and specifically which is closely related to the grain boundary angle (theta). The most interesting finding is that the activation energy of oxygen diffusion shows an exponential fall with the grain boundary angle, which is exactly consistent with the relation of the critical current density versus the grain boundary angle (J(c) similar to theta) in GBs. We firmly believe that the activation energy of oxygen diffusion should have an essential relevance with the J(c) especially in YBCO GBs, and can be as an indicator for predicting supercurrents. For these results we further gave an in-depth discussion.