Abstract
The self-diffusion (D0) and isotope diffusion (D*) coefficients of oxygen in YBa2Cu3O6+x are calculated as functions of the temperature (600–1200 K) and the oxygen content (0<x<1). The Monte Carlo simulation is performed with due regard for both the interaction of oxygen ions at lattice sites in the basal planes of YBa2Cu3O6+x and the interaction between a jumping ion at a saddle point and the environment. Equilibrium thermodynamic characteristics (including the phase diagram and the heat capacity) are calculated in terms of the Hamiltonian of interaction between oxygen ions at the lattice sites. It is found that an increase in the oxygen content leads to a decrease in the diffusion coefficients D0 and D*, an increase in the effective activation energies for diffusion by 0.3–0.5 eV, and a decrease in the Haven ratio from 1 to ∼0.5.
Published Version
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