Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

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Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach

A new reactive force field to describe proton diffusion within the solid-oxide fuel cell material BaZrO3 has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO3 have...

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Bibliographic Details
Main Authors:	Raiteri, Paolo, Gale, Julian, Bussi, G.
Format:	Journal Article
Published:	IOP Publishing Ltd 2011
Subjects:	proton diffusion
Online Access:	http://hdl.handle.net/20.500.11937/4784

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