Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study
Strain has been proposed as a potential tool to increase the oxygen ion conduction in oxides. Here we study by means of molecular dynamics simulations the influence of isotropic and biaxial strain on the proton conductivity of yttrium-doped barium zirconate to examine whether a similar influence occ...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
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R S C Publications
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/13050 |
| _version_ | 1848748244798013440 |
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| author | Ottochian, A. Dezanneau, G. Gilles, C. Raiteri, Paolo Knight, C. Gale, Julian |
| author_facet | Ottochian, A. Dezanneau, G. Gilles, C. Raiteri, Paolo Knight, C. Gale, Julian |
| author_sort | Ottochian, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Strain has been proposed as a potential tool to increase the oxygen ion conduction in oxides. Here we study by means of molecular dynamics simulations the influence of isotropic and biaxial strain on the proton conductivity of yttrium-doped barium zirconate to examine whether a similar influence occurs for hydrogen diffusion. Compressive isotropic pressure is indeed shown to favour proton diffusion by diminishing the oxygen–oxygen distance without affecting the symmetry. For moderate biaxial strain, a similar effect is observed i.e. a slight increase of proton conductivity occurs under compressive strain. High biaxial compressive/negative strain leads to a decrease in proton diffusion by inducing a symmetry breaking that result in a strong localisation of protons away from the B cations. The results are discussed and compared with previous DFT calculations and experimental results. |
| first_indexed | 2025-11-14T07:01:58Z |
| format | Journal Article |
| id | curtin-20.500.11937-13050 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:01:58Z |
| publishDate | 2014 |
| publisher | R S C Publications |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-130502017-09-13T14:58:11Z Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study Ottochian, A. Dezanneau, G. Gilles, C. Raiteri, Paolo Knight, C. Gale, Julian Strain has been proposed as a potential tool to increase the oxygen ion conduction in oxides. Here we study by means of molecular dynamics simulations the influence of isotropic and biaxial strain on the proton conductivity of yttrium-doped barium zirconate to examine whether a similar influence occurs for hydrogen diffusion. Compressive isotropic pressure is indeed shown to favour proton diffusion by diminishing the oxygen–oxygen distance without affecting the symmetry. For moderate biaxial strain, a similar effect is observed i.e. a slight increase of proton conductivity occurs under compressive strain. High biaxial compressive/negative strain leads to a decrease in proton diffusion by inducing a symmetry breaking that result in a strong localisation of protons away from the B cations. The results are discussed and compared with previous DFT calculations and experimental results. 2014 Journal Article http://hdl.handle.net/20.500.11937/13050 10.1039/C3TA12800H R S C Publications restricted |
| spellingShingle | Ottochian, A. Dezanneau, G. Gilles, C. Raiteri, Paolo Knight, C. Gale, Julian Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study |
| title | Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study |
| title_full | Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study |
| title_fullStr | Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study |
| title_full_unstemmed | Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study |
| title_short | Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study |
| title_sort | influence of isotropic and biaxial strain on proton conduction in y-doped bazro3: a reactive molecular dynamics study |
| url | http://hdl.handle.net/20.500.11937/13050 |