Computer simulation study of oxygen migration in YBa2Cu3O7

Atomistic simulation techniques have been applied to orthorhombic YBa2Cu3O7 in order to calculate the energetics of oxygen migration. The techniques are based on energy minimization methods and the Mott-Littleton methodology, which effectively treat lattice relaxation around defects. A variety of migration mechanisms are considered including vacancy, direct interstitial and interstitialcy mechanisms. The results support the models in which ionic diffusion is attributed to the mobility of oxygen vacancies. High energy barriers are calculated for migration of oxygen interstitials. The author finds that an interlayer vacancy mechanism involving O(1) chain and O(4) apical sites is the most favourable migration mechanism.

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