Defect cluster formation in M2O3-doped cubic ZrO2
作者： M Zacate
DOI: 10.1016/S0167-2738(99)00348-3
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摘要: Abstract Atomistic simulation calculations based on energy minimization techniques have been used to study the energetics associated with M2O3 solution in ZrO2. Results predict that binding of an oxygen vacancy one or two substitutional cations is a strong function dopant cation radius. Oxygen vacancies occupy sites are first neighbour respect small dopants whereas located second large dopants. The crossover occurs at approximately Sc3+, which also exhibits smallest energy. This behaviour consequence long-range relaxation sublattice. model validated by comparing predicted lattice parameters M2O3:ZrO2 solid solutions experimental data.
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