Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
Many biominerals occur as crystalline materials, and their formation often involves steps where metastable crystalline phases appear. The latter can correspond either to intermediate species that then transform into more stable phases or to the final mineral crystal. Because of their instability and...
| Main Authors: | , , |
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| Format: | Book Chapter |
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2016
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| Online Access: | http://hdl.handle.net/20.500.11937/51325 |
| _version_ | 1848758669092585472 |
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| author | Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_facet | Demichelis, Raffaella Raiteri, Paolo Gale, Julian |
| author_sort | Demichelis, Raffaella |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Many biominerals occur as crystalline materials, and their formation often involves steps where metastable crystalline phases appear. The latter can correspond either to intermediate species that then transform into more stable phases or to the final mineral crystal. Because of their instability and rare occurrence, the structure and properties of such intermediate metastable phases may not always be fully understood from experiment alone. Vaterite (CaCO3) is one such phase, and recent advances in understanding its complex structure were achieved through ab initio modelling techniques. This chapter will highlight the importance of achieving a comprehensive understanding of the atomic details of the crystalline phases involved in biomineralisation. Examples will be focused on calcium carbonate, and especially on vaterite, and ab initio methods based on density functional theory (DFT) will be proposed as the main tool to undertake this kind of investigation, together with more traditional techniques such as spectroscopic methods, microscopies and X-ray and neutron diffraction. |
| first_indexed | 2025-11-14T09:47:39Z |
| format | Book Chapter |
| id | curtin-20.500.11937-51325 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T09:47:39Z |
| publishDate | 2016 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-513252017-09-13T15:42:01Z Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate Demichelis, Raffaella Raiteri, Paolo Gale, Julian Many biominerals occur as crystalline materials, and their formation often involves steps where metastable crystalline phases appear. The latter can correspond either to intermediate species that then transform into more stable phases or to the final mineral crystal. Because of their instability and rare occurrence, the structure and properties of such intermediate metastable phases may not always be fully understood from experiment alone. Vaterite (CaCO3) is one such phase, and recent advances in understanding its complex structure were achieved through ab initio modelling techniques. This chapter will highlight the importance of achieving a comprehensive understanding of the atomic details of the crystalline phases involved in biomineralisation. Examples will be focused on calcium carbonate, and especially on vaterite, and ab initio methods based on density functional theory (DFT) will be proposed as the main tool to undertake this kind of investigation, together with more traditional techniques such as spectroscopic methods, microscopies and X-ray and neutron diffraction. 2016 Book Chapter http://hdl.handle.net/20.500.11937/51325 10.1007/978-3-319-45669-0_6 restricted |
| spellingShingle | Demichelis, Raffaella Raiteri, Paolo Gale, Julian Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate |
| title | Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate |
| title_full | Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate |
| title_fullStr | Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate |
| title_full_unstemmed | Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate |
| title_short | Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate |
| title_sort | ab initio modelling of the structure and properties of crystalline calcium carbonate |
| url | http://hdl.handle.net/20.500.11937/51325 |