First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO 3 perovskite under strain conditions

Marco Fronzi*, Yoshitaka Tateyama, Nicola Marzari, Michael Nolan, Enrico Traversa

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO3 perovskite at 1300 K. A non-linear effect on the proton diffusion coefficient arising from an applied isometric strain up to 2 % of the lattice parameter, and an evident enhancement of proton diffusion under compressive conditions have been observed. The structural and electronic properties of BaZrO3 are analysed from Density Functional Theory calculations, and after an analysis of the electronic structure, we provide a possible explanation for an enhanced ionic conductivity of this bulk structure that can be caused by the formation of a preferential path for proton diffusion under compressive strain conditions. By means of Nudged Elastic Band calculations, diffusion barriers were also computed with results supporting our conclusions.

Original languageEnglish (US)
Article number14
JournalMaterials for Renewable and Sustainable Energy
Issue number4
StatePublished - Nov 1 2016
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2016, The Author(s).


  • First principles calculations
  • Fuel cells
  • Proton conduction
  • Strain effect

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Materials Chemistry


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