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

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

Abstract First-principles molecular dynamics simulations have been employed to analyse the proton diffusion in cubic BaZrO $$_3$$ 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 a...

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Bibliographic Details
Main Authors: Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari, Michael Nolan, Enrico Traversa
Format: Article
Language:English
Published: SpringerOpen 2016-08-01
Series:Materials for Renewable and Sustainable Energy
Subjects:
First principles calculations
Proton conduction
Strain effect
Fuel cells
Online Access:http://link.springer.com/article/10.1007/s40243-016-0078-9

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http://link.springer.com/article/10.1007/s40243-016-0078-9

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