A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels
Classical atomistic simulation techniques have been used to investigate the energies of hydrogen defects in Mg2SiO4 and Mg2GeO4 spinels. Ringwoodite (c-Mg2SiO4) is considered to be the most abundant mineral in the lower part of the transition zone and can incorporate large amounts of water in the fo...
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| Format: | Journal Article |
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Springer
2005
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| Online Access: | http://link.springer.com/article/10.1007/s00269-005-0036-z/fulltext.html http://hdl.handle.net/20.500.11937/36441 |
| _version_ | 1848754771426541568 |
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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 | Classical atomistic simulation techniques have been used to investigate the energies of hydrogen defects in Mg2SiO4 and Mg2GeO4 spinels. Ringwoodite (c-Mg2SiO4) is considered to be the most abundant mineral in the lower part of the transition zone and can incorporate large amounts of water in the form of hydroxyls, whereas the germanate spinel (c-Mg2GeO4) corresponds to a low-pressure structural analogue for ringwoodite. The calculated defect energies indicate that the most favourable mechanisms for hydrogen incorporation are coupled either with the reduction of ferric iron or with the creation of tetrahedral vacancies. Hydrogen will go preferentially into tetrahedral vacancies, eventually leading to the formation of the hydrogarnet defect, before associating with other negatively charged point defects. The presence of isolated hydroxyls is not expected. The same trend is observed for germanate, and thus c-Mg2GeO4 could be used as a low-pressure analogue for ringwoodite in studies of water-related defects and their effect on physical properties. |
| first_indexed | 2025-11-14T08:45:42Z |
| format | Journal Article |
| id | curtin-20.500.11937-36441 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:45:42Z |
| publishDate | 2005 |
| publisher | Springer |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-364412017-09-13T15:55:05Z A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels Wright, Kathleen Gale, Julian Blanchard, M. Ringwoodite Mg2GeO4 spinel Mg2SiO4 spinel Hydrogen GULP Classical atomistic simulation techniques have been used to investigate the energies of hydrogen defects in Mg2SiO4 and Mg2GeO4 spinels. Ringwoodite (c-Mg2SiO4) is considered to be the most abundant mineral in the lower part of the transition zone and can incorporate large amounts of water in the form of hydroxyls, whereas the germanate spinel (c-Mg2GeO4) corresponds to a low-pressure structural analogue for ringwoodite. The calculated defect energies indicate that the most favourable mechanisms for hydrogen incorporation are coupled either with the reduction of ferric iron or with the creation of tetrahedral vacancies. Hydrogen will go preferentially into tetrahedral vacancies, eventually leading to the formation of the hydrogarnet defect, before associating with other negatively charged point defects. The presence of isolated hydroxyls is not expected. The same trend is observed for germanate, and thus c-Mg2GeO4 could be used as a low-pressure analogue for ringwoodite in studies of water-related defects and their effect on physical properties. 2005 Journal Article http://hdl.handle.net/20.500.11937/36441 10.1007/s00269-005-0036-z http://link.springer.com/article/10.1007/s00269-005-0036-z/fulltext.html Springer fulltext |
| spellingShingle | Ringwoodite Mg2GeO4 spinel Mg2SiO4 spinel Hydrogen GULP Wright, Kathleen Gale, Julian Blanchard, M. A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels |
| title | A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels |
| title_full | A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels |
| title_fullStr | A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels |
| title_full_unstemmed | A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels |
| title_short | A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels |
| title_sort | computer simulation study of oh defects inmg2sio4 and mg2geo4 spinels |
| topic | Ringwoodite Mg2GeO4 spinel Mg2SiO4 spinel Hydrogen GULP |
| url | http://link.springer.com/article/10.1007/s00269-005-0036-z/fulltext.html http://hdl.handle.net/20.500.11937/36441 |