Reactive force field simulation of proton diffusion in BaZrO3using an empirical valence bond approach
نویسندگان
چکیده
منابع مشابه
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 BaZrO(3) 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 BaZrO(3) have been determined. Reactivity is then incorporated through the use of the empirical valence bon...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2011
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/23/33/334213