We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ perovskite under strain conditions.
- Authors
Fronzi, Marco; Tateyama, Yoshitaka; Marzari, Nicola; Nolan, Michael; Traversa, Enrico
- Abstract
First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO $$_3$$ 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 BaZrO $$_3$$ 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.
- Subjects
MOLECULAR dynamics; PROTON conductivity; BARIUM zirconate; ELECTRIC properties; PEROVSKITE; STRAIN theory (Chemistry)
- Publication
Materials for Renewable & Sustainable Energy, 2016, Vol 5, Issue 4, p1
- ISSN
2194-1459
- Publication type
Article
- DOI
10.1007/s40243-016-0078-9