Interatomic Potentials for Simulating MnO2 Polymorphs
Interatomic potentials for manganese dioxide have been derived via fitting to the structures of the chain MnO2 polymorphs, pyrolucite and ramsdellite. The quality of the potentials was assessed by using them to simulate the structure of spinel-based l-MnO2, which was not part of the fitting set. Lat...
| Main Authors: | , , , |
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| Format: | Journal Article |
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Taylor & Francis Ltd
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/16354 |
| _version_ | 1848749152808206336 |
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| author | Fleming, Sean Rohl, Andrew Morton, Jonathon Ward, C. |
| author_facet | Fleming, Sean Rohl, Andrew Morton, Jonathon Ward, C. |
| author_sort | Fleming, Sean |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Interatomic potentials for manganese dioxide have been derived via fitting to the structures of the chain MnO2 polymorphs, pyrolucite and ramsdellite. The quality of the potentials was assessed by using them to simulate the structure of spinel-based l-MnO2, which was not part of the fitting set. Lattice parameters of all three structures were reproduced to within 2% of the experimental values. The potentials have also been used to successfully simulate the idealised structures of the MnO2 polymorphs containing tunnels and suggest that tunnels larger than 2 3 3 are not stable without the presence of additional species within them. The stabilities of the polymorphs have been calculated and, somewhat unexpectedly, the spinel-based structure is found to be less stable that the tunnel structures. |
| first_indexed | 2025-11-14T07:16:24Z |
| format | Journal Article |
| id | curtin-20.500.11937-16354 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:16:24Z |
| publishDate | 2005 |
| publisher | Taylor & Francis Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-163542018-09-07T04:04:16Z Interatomic Potentials for Simulating MnO2 Polymorphs Fleming, Sean Rohl, Andrew Morton, Jonathon Ward, C. Electrolytic manganese dioxide (EMD) Molecular modelling Interatomic Potentials Polymorphs Interatomic potentials for manganese dioxide have been derived via fitting to the structures of the chain MnO2 polymorphs, pyrolucite and ramsdellite. The quality of the potentials was assessed by using them to simulate the structure of spinel-based l-MnO2, which was not part of the fitting set. Lattice parameters of all three structures were reproduced to within 2% of the experimental values. The potentials have also been used to successfully simulate the idealised structures of the MnO2 polymorphs containing tunnels and suggest that tunnels larger than 2 3 3 are not stable without the presence of additional species within them. The stabilities of the polymorphs have been calculated and, somewhat unexpectedly, the spinel-based structure is found to be less stable that the tunnel structures. 2005 Journal Article http://hdl.handle.net/20.500.11937/16354 10.1080/08927020412331298702 Taylor & Francis Ltd restricted |
| spellingShingle | Electrolytic manganese dioxide (EMD) Molecular modelling Interatomic Potentials Polymorphs Fleming, Sean Rohl, Andrew Morton, Jonathon Ward, C. Interatomic Potentials for Simulating MnO2 Polymorphs |
| title | Interatomic Potentials for Simulating MnO2 Polymorphs |
| title_full | Interatomic Potentials for Simulating MnO2 Polymorphs |
| title_fullStr | Interatomic Potentials for Simulating MnO2 Polymorphs |
| title_full_unstemmed | Interatomic Potentials for Simulating MnO2 Polymorphs |
| title_short | Interatomic Potentials for Simulating MnO2 Polymorphs |
| title_sort | interatomic potentials for simulating mno2 polymorphs |
| topic | Electrolytic manganese dioxide (EMD) Molecular modelling Interatomic Potentials Polymorphs |
| url | http://hdl.handle.net/20.500.11937/16354 |