First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions
arXiv:1309.5200 · doi:10.1007/s40243-016-0078-9
Abstract
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isometric strain of 2% on the lattice parameter has been observed. The structural and electronic properties of BaZrO3 are analyzed, based on Density Functional Theory calculations, and after an analysis of the electronic structure, we provide a possible explanation for an enhanced ionic conductivity, that can be caused by the formation of a preferential path for proton diffusion under compressive strain conditions.
References in corpus (3)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Cation composition effects on oxide conductivity in the Zr_2Y_2O_7-Y_3NbO_7 system
- Protons in lattice confinement: Static pressure on the Y-substituted, hydrated BaZrO3 ceramic proton conductor decreases proton mobility