Abstract
Atomistic computer modelling has been applied to the structure of the YBCO family of superconductors, and the diffusion profiles of Li+ ions through the barium channels. The calculated structures agree well with the experimental data for both the 123 and 124 structures. However a slight modification to the 124 structure is suggested which we believe is consistent with experimental evidence. The calculated activation energy for Li+ diffusion approximate to 0.8eV in the 124 agrees well with experimental measurements. An hypothesis is suggested for the difficulty encountered in synthesising the 125 structure.
Published Version
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