First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

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

First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions

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Files

Mater_Renewable_and_Sustainable_Energy_s40243-016-0078-9.pdf(1.5 MB)

Published version

Date

2016-08-29

Authors

Fronzi, Marco

Tateyama, Yoshitaka

Marzari, Nicola

Nolan, Michael

Traversa, Enrico

Publisher

Springer

Published Version

10.1007/s40243-016-0078-9

Abstract

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.

Keywords

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

Citation

Fronzi, M., Tateyama, Y., Marzari, N., Nolan, M. and Traversa, E. (2016) 'First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions', Materials for Renewable and Sustainable Energy, 5(4), 14 (10pp). doi: 10.1007/s40243-016-0078-9