Coupled (Li+, Al3+) substitutions in hydrous forsterite
Atomistic computer simulations methods are used to examine the influence of Li and Al impurities on the uptake of hydrogen in forsterite. We find that Li'Mg+OH•O is more stable at the Mg1 site than at the Mg2 site and that Li+ increases the ability of forsterite to incorporate hydrogen associat...
| Main Authors: | , |
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| Format: | Journal Article |
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Mineralogical Society of America
2012
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| Online Access: | http://hdl.handle.net/20.500.11937/24056 |
| _version_ | 1848751323403517952 |
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| author | Zhang, Feiwu Wright, Kathleen |
| author_facet | Zhang, Feiwu Wright, Kathleen |
| author_sort | Zhang, Feiwu |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Atomistic computer simulations methods are used to examine the influence of Li and Al impurities on the uptake of hydrogen in forsterite. We find that Li'Mg+OH•O is more stable at the Mg1 site than at the Mg2 site and that Li+ increases the ability of forsterite to incorporate hydrogen associated with magnesium sites. When both Al and Li are present, then a complex comprising a bound Al•Mg2–Li'Mg1 defect is highly stable. When all three impurity components are mixed together, then hydrogen will strongly partition to Si vacancies forming the hydrogarnet defect. Thus the ability of forsterite to incorporate water is likely to be intimately linked to the nuances of defect chemistry, and to concentrations of impurity elements such as Li+ and Al3+. |
| first_indexed | 2025-11-14T07:50:54Z |
| format | Journal Article |
| id | curtin-20.500.11937-24056 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:50:54Z |
| publishDate | 2012 |
| publisher | Mineralogical Society of America |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-240562017-10-02T02:28:20Z Coupled (Li+, Al3+) substitutions in hydrous forsterite Zhang, Feiwu Wright, Kathleen the Earth’s upper mantle hydrogen lithium Aluminum forsterite Atomistic computer simulations methods are used to examine the influence of Li and Al impurities on the uptake of hydrogen in forsterite. We find that Li'Mg+OH•O is more stable at the Mg1 site than at the Mg2 site and that Li+ increases the ability of forsterite to incorporate hydrogen associated with magnesium sites. When both Al and Li are present, then a complex comprising a bound Al•Mg2–Li'Mg1 defect is highly stable. When all three impurity components are mixed together, then hydrogen will strongly partition to Si vacancies forming the hydrogarnet defect. Thus the ability of forsterite to incorporate water is likely to be intimately linked to the nuances of defect chemistry, and to concentrations of impurity elements such as Li+ and Al3+. 2012 Journal Article http://hdl.handle.net/20.500.11937/24056 10.2138/am.2012.3913 Mineralogical Society of America restricted |
| spellingShingle | the Earth’s upper mantle hydrogen lithium Aluminum forsterite Zhang, Feiwu Wright, Kathleen Coupled (Li+, Al3+) substitutions in hydrous forsterite |
| title | Coupled (Li+, Al3+) substitutions in hydrous forsterite |
| title_full | Coupled (Li+, Al3+) substitutions in hydrous forsterite |
| title_fullStr | Coupled (Li+, Al3+) substitutions in hydrous forsterite |
| title_full_unstemmed | Coupled (Li+, Al3+) substitutions in hydrous forsterite |
| title_short | Coupled (Li+, Al3+) substitutions in hydrous forsterite |
| title_sort | coupled (li+, al3+) substitutions in hydrous forsterite |
| topic | the Earth’s upper mantle hydrogen lithium Aluminum forsterite |
| url | http://hdl.handle.net/20.500.11937/24056 |