Enthalpy of formation and thermodynamic insights into yttrium doped BaZrO3

M. D. Gonçalves, P. S. Maram, R. Muccillo, A. Navrotsky

Research output: Contribution to journalArticlepeer-review

43 Scopus citations


The enthalpies of formation from binary oxide components at 25 °C of Ba(Zr1-xYx)O3-δ, x = 0.1 to 0.5 solid solutions are measured by high temperature oxide melt solution calorimetry in a molten solvent, 3Na2O·4MoO3 at 702 °C. The enthalpy of formation is exothermic for all the compositions and becomes less negative when increasing yttrium content from undoped (-115.12 ± 3.69 kJ mol-1) to x = 0.5 (-77.09 ± 4.31 kJ mol-1). The endothermic contribution to the enthalpy of formation with doping content can be attributed to lattice distortions related to the large ionic radius difference of yttrium and zirconium and vacancy formation. For 0.3 ≤ x ≤ 0.5, the enthalpy of formation appears to level off, consistent with an exothermic contribution from defect clustering. Raman spectra indicate changes in short range structural features as a function of dopant content and, suggests that from x = 0.3 to 0.5 the defects begins to cluster significantly in the solid solution, which corroborates with the thermodynamic data and the drop-off in proton conductivity from x > 0.3.

Original languageEnglish (US)
Pages (from-to)17840-17847
Number of pages8
JournalJournal of Materials Chemistry A
Issue number42
StatePublished - Nov 14 2014
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Renewable Energy, Sustainability and the Environment
  • Materials Science(all)


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