Oxygen vacancies at Ni/c-ZrO2 interfaces
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2003
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Elsevier
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Beltrán, J. I., et al. «Oxygen Vacancies at Ni/c-ZrO2 Interfaces». Journal of the European Ceramic Society, vol. 23, n.o 15, enero de 2003, pp. 2737-40. https://doi.org/10.1016/S0955-2219(03)00284-X.
Abstract
The interaction between Ni(001) and cubic-ZrO2(001) surfaces is investigated, focusing on the role of the O vacancies that actually exist in the c-ZrO2 phase stabilized at room temperature. Ab-initio calculations of the electronic charge distribution are performed, allowing full relaxation of the atomic positions. The results indicate a weakening of the Ni–O interactions at the interface, in favour of a change of the Zr–O coordination to adopt configurations closer to the stable low temperature phases.