First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO \(_3\) perovskite under strain conditions

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• 作者：Marco Fronzi ; Yoshitaka Tateyama…
• 关键词：First principles calculations ; Proton conduction ; Strain effect ; Fuel cells
• 刊名：Materials for Renewable and Sustainable Energy
• 出版年：2016
• 出版时间：November 2016
• 年：2016
• 卷：5
• 期：4
• 全文大小：1,539 KB
• 刊物主题：Materials Science, general; Renewable and Green Energy; Renewable and Green Energy;
• 出版者：Springer Berlin Heidelberg
• ISSN：2194-1467
• 卷排序：5

文摘

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.