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Volume 134, 2007

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

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Abstract

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.

Article information


Submitted
13 Feb 2006
Accepted
18 Apr 2006
First published
20 Jul 2006

Faraday Discuss., 2007,134, 247-265
Article type
Paper

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

M. E. Björketun, P. G. Sundell and G. Wahnström, Faraday Discuss., 2007, 134, 247 DOI: 10.1039/B602081J

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