Structure and thermodynamic stability of hydrogen interstitials in BaZrO3 perovskite oxide from density functional calculations

Mårten E. Björketun, Per G. Sundell, Göran Wahnström

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

99 Citas (Scopus)


Density functional calculations have been used to study the electronic structure, preferred sites in the lattice, formation energies and vibrational frequencies for hydrogen interstitials in different charge states in the cubic phase of perovskite-structured BaZrO3. By combining ab initio results with thermodynamic modeling, defect formation at finite temperature and pressure has been investigated. We demonstrate how the site selectivity and spatial distribution of dopant atoms in the lattice can be affected by changes in the environmental conditions (atomic chemical potentials, oxygen partial pressure and temperature) used during processing of the material. In addition, we have calculated the thermodynamic parameters of the water uptake reaction for an acceptor-doped BaZrO3 crystal in equilibrium with a humid atmosphere. The interaction energies between a protonic defect and the investigated Ga, Gd, In, Nd, Sc, and Y dopants were found to be attractive, and we show that a simple model of defect association may reproduce an experimentally observed trend in the hydration enthalpy.

Idioma originalInglés
Páginas (desde-hasta)247-265
Número de páginas19
PublicaciónFaraday Discussions
EstadoPublicada - 2007

Áreas temáticas de ASJC Scopus

  • Química física y teórica


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