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...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
IOP Publishing Ltd
2011
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/4784 |