Defect cluster formation in M sub(2)O sub(3)-doped cubic ZrO sub(2)

Atomistic simulation calculations based on energy minimization techniques have been used to study the energetics associated with M sub(2)O sub(3) solution in ZrO sub(2). Results predict that the binding energy of an oxygen vacancy to one or two substitutional cations is a strong function of dopant c...

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Published in:Solid state ionics 2000-02, Vol.128 (1-4), p.243-254
Main Authors: Zacate, Matthew O, Minervini, Licia, Bradfield, Daniel J, Grimes, Robin W, Sickafus, Kurt E
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Minervini, Licia
Bradfield, Daniel J
Grimes, Robin W
Sickafus, Kurt E
description Atomistic simulation calculations based on energy minimization techniques have been used to study the energetics associated with M sub(2)O sub(3) solution in ZrO sub(2). Results predict that the binding energy of an oxygen vacancy to one or two substitutional cations is a strong function of dopant cation radius. Oxygen vacancies occupy sites that are first neighbour with respect to small dopants whereas oxygen vacancies are located in second neighbour sites with respect to large dopants. The crossover occurs at approximately Sc super(3+), which also exhibits the smallest binding energy. This behaviour is a consequence of long-range relaxation of the oxygen sublattice. The model is validated by comparing predicted lattice parameters of M sub(2)O sub(3):ZrO sub(2) solid solutions with experimental data.
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title Defect cluster formation in M sub(2)O sub(3)-doped cubic ZrO sub(2)
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