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 |
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IOP Publishing Ltd
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/4784 |
| _version_ | 1848744613576179712 |
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| author | Raiteri, Paolo Gale, Julian Bussi, G. |
| author_facet | Raiteri, Paolo Gale, Julian Bussi, G. |
| author_sort | Raiteri, Paolo |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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 been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of in influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated. |
| first_indexed | 2025-11-14T06:04:15Z |
| format | Journal Article |
| id | curtin-20.500.11937-4784 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:04:15Z |
| publishDate | 2011 |
| publisher | IOP Publishing Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-47842017-09-13T16:01:58Z Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach Raiteri, Paolo Gale, Julian Bussi, G. proton diffusion 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 been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of in influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated. 2011 Journal Article http://hdl.handle.net/20.500.11937/4784 10.1088/0953-8984/23/33/334213 IOP Publishing Ltd fulltext |
| spellingShingle | proton diffusion Raiteri, Paolo Gale, Julian Bussi, G. Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach |
| title | Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach |
| title_full | Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach |
| title_fullStr | Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach |
| title_full_unstemmed | Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach |
| title_short | Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach |
| title_sort | reactive force field simulation of proton diffusion in bazro3 using an empirical valence bond approach |
| topic | proton diffusion |
| url | http://hdl.handle.net/20.500.11937/4784 |