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.
Ordejón P, Cammarata A, Duca D (2010). Computational studies on systems derived from barium zirconate perovskite structure. In S. Monfardini (a cura di), Science and Supercomputing in Europe. Bologna : CINECA.
Computational studies on systems derived from barium zirconate perovskite structure
CAMMARATA, Antonio;DUCA, Dario
2010-01-01
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.
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