Defect properties of albite: a combined empirical potential and density functional theory study
Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mi...
| Main Authors: | , , , , |
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| Format: | Journal Article |
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Springer-Verlag
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/21802 |
| _version_ | 1848750691831513088 |
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| author | Lowitzer, S. Wilson, D. Winkler, B. Milman, V. Gale, Julian |
| author_facet | Lowitzer, S. Wilson, D. Winkler, B. Milman, V. Gale, Julian |
| author_sort | Lowitzer, S. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mineral albite (NaAlSi3O8), as well as the Schottky defect energy for the removal of a Na2O unit. We have employed both the supercell and Mott-Littleton approaches, using Kohn-Sham density functional theory and classical interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits of the methods used. |
| first_indexed | 2025-11-14T07:40:52Z |
| format | Journal Article |
| id | curtin-20.500.11937-21802 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:40:52Z |
| publishDate | 2008 |
| publisher | Springer-Verlag |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-218022017-09-13T15:57:56Z Defect properties of albite: a combined empirical potential and density functional theory study Lowitzer, S. Wilson, D. Winkler, B. Milman, V. Gale, Julian Albite First-principles calculations Empirical potentials calculations Point defects Knowledge of the defect properties of Lunar and Mercurian minerals has recently become important, with the advent of models which attempt to explain the formation of the thin exosphere of these celestial bodies. Here, we have calculated the formation energies of sodium and oxygen vacancies in the mineral albite (NaAlSi3O8), as well as the Schottky defect energy for the removal of a Na2O unit. We have employed both the supercell and Mott-Littleton approaches, using Kohn-Sham density functional theory and classical interatomic potential methods. As well as reporting the defect energies and structures, we comment upon the relative merits of the methods used. 2008 Journal Article http://hdl.handle.net/20.500.11937/21802 10.1007/s00269-007-0204-4 Springer-Verlag restricted |
| spellingShingle | Albite First-principles calculations Empirical potentials calculations Point defects Lowitzer, S. Wilson, D. Winkler, B. Milman, V. Gale, Julian Defect properties of albite: a combined empirical potential and density functional theory study |
| title | Defect properties of albite: a combined empirical potential and density functional theory study |
| title_full | Defect properties of albite: a combined empirical potential and density functional theory study |
| title_fullStr | Defect properties of albite: a combined empirical potential and density functional theory study |
| title_full_unstemmed | Defect properties of albite: a combined empirical potential and density functional theory study |
| title_short | Defect properties of albite: a combined empirical potential and density functional theory study |
| title_sort | defect properties of albite: a combined empirical potential and density functional theory study |
| topic | Albite First-principles calculations Empirical potentials calculations Point defects |
| url | http://hdl.handle.net/20.500.11937/21802 |