Abstract
Phase transformations in the system Y2Ba4Cu6+xO14+x (0≤x≤4) are investigated by high-resolution transmission electron microscopy (TEM) and static lattice Monte Carlo computer simulations. Micrographs reveal dislocations and stacking faults associated with the diffusion of copper and oxygen as the stoichiometric parameter x varies locally during a phase transformation, and these defects are accurately reproduced by the calculations in ‘‘snapshots’’ of the simulated structures. In addition, the simulations show the occurrence of the well known YBa2Cu3O7, YBa2Cu4O8, and Y2Ba4Cu7O15 phases and predict the formation of Y2Ba4Cu9O17 and YBa2Cu5O9 structures at higher oxygen partial pressures. Based on experimental images and Monte Carlo results, an atomic mechanism involving the intercalation and removal of extra CuO planes by partial dislocation climb is proposed for changes in the layered YBaCuO crystal structure.
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