The diffusion and segregation of oxygen vacancies near a grain boundary in m-HfO2 is investigated by first principles calculations. We find that both neutral and positive vacancies segregate to the grain boundary. Positive vacancies, which are mobile in the bulk with activation energies for diffusion ∼0.7 eV, have enhanced mobility parallel to the boundary plane but once at the boundary face high barriers to climb out.
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McKenna et al. (2009) studied this question.
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