Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model
We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue, Mg2GeO4 spinel. The main novelty is the addition of a breathing shell model that enables us to accurately describe the structural and elastic par...
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| Format: | Journal Article |
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Springer-Verlag GmbH
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/20633 |
| _version_ | 1848750361888686080 |
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| author | Wright, Kathleen Gale, Julian Blanchard, M. |
| author_facet | Wright, Kathleen Gale, Julian Blanchard, M. |
| author_sort | Wright, Kathleen |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue, Mg2GeO4 spinel. The main novelty is the addition of a breathing shell model that enables us to accurately describe the structural and elastic parameters of both spinels up to 15PGs. Our model has also been applied to the two other Mg2SiO4 polymorphs in order to test its transferability. We find that although it is able to reproduce the structure and physical properties of wadsleyite, the breathing shell description is less successful with forsterite. the Mott-Littleton method has been used to calculate the energy of the intrinsic point defects in both spinels. The results indicate that these phases are likely to have the same defect population with teh MgO partial Schottky defect predominating. |
| first_indexed | 2025-11-14T07:35:37Z |
| format | Journal Article |
| id | curtin-20.500.11937-20633 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:35:37Z |
| publishDate | 2005 |
| publisher | Springer-Verlag GmbH |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-206332019-02-19T05:35:00Z Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model Wright, Kathleen Gale, Julian Blanchard, M. Ringwoodite Breathing shell model Atomistic simulation Magnesium spinel We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue, Mg2GeO4 spinel. The main novelty is the addition of a breathing shell model that enables us to accurately describe the structural and elastic parameters of both spinels up to 15PGs. Our model has also been applied to the two other Mg2SiO4 polymorphs in order to test its transferability. We find that although it is able to reproduce the structure and physical properties of wadsleyite, the breathing shell description is less successful with forsterite. the Mott-Littleton method has been used to calculate the energy of the intrinsic point defects in both spinels. The results indicate that these phases are likely to have the same defect population with teh MgO partial Schottky defect predominating. 2005 Journal Article http://hdl.handle.net/20.500.11937/20633 10.1007/s00269-005-0001-x Springer-Verlag GmbH fulltext |
| spellingShingle | Ringwoodite Breathing shell model Atomistic simulation Magnesium spinel Wright, Kathleen Gale, Julian Blanchard, M. Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model |
| title | Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model |
| title_full | Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model |
| title_fullStr | Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model |
| title_full_unstemmed | Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model |
| title_short | Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model |
| title_sort | atomistic simulation of mg2sio4 and mg2geo4 spinels: a new model |
| topic | Ringwoodite Breathing shell model Atomistic simulation Magnesium spinel |
| url | http://hdl.handle.net/20.500.11937/20633 |