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.
|Titolo della pubblicazione ospite||Science and Supercomputing in Europe|
|Numero di pagine||2|
|Stato di pubblicazione||Published - 2010|