First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO $$_3$$ 3 perovskite under strain conditions

摘要: 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 coefficient arising from an applied isometric strain up 2  $$\%$$ of lattice parameter, and evident enhancement under compressive conditions observed. The structural electronic properties are analysed Density Functional Theory calculations, after analysis structure, we provide a possible explanation for enhanced ionic conductivity this bulk structure that can be caused by formation preferential path conditions. By means Nudged Elastic Band barriers were also computed with results supporting our conclusions.