Computational studies on systems derived from barium zirconate perovskite structure

Dario Duca, Antonio Cammarata

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Abstract

In solid oxide protonic conductors, proton diffusion is mainly driven by phonon-assisted dynamics, for this, becoming important local distorsion studies on the lattice, in order to detail the protonic conduction mechanism hence to improve performances of the related materials. Here, the protonic conductor Y:BaZrO3 was studied by means of DFT calculations, using new tetravalent substitution models.
Lingua originaleEnglish
Titolo della pubblicazione ospiteScience and Supercomputing in Europe
Numero di pagine2
Stato di pubblicazionePublished - 2010

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