Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite
Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that...
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2014/609024 |
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| author | Ricardo D. S. Santos Marcos V. dos S. Rezende |
| author_facet | Ricardo D. S. Santos Marcos V. dos S. Rezende |
| author_sort | Ricardo D. S. Santos |
| collection | DOAJ |
| description | Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter P sites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formation of calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants. |
| format | Article |
| id | doaj-art-04877f57a3c54393a7debe4bfb86ed43 |
| institution | OA Journals |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-04877f57a3c54393a7debe4bfb86ed432025-08-20T02:03:07ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242014-01-01201410.1155/2014/609024609024Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in HydroxyapatiteRicardo D. S. Santos0Marcos V. dos S. Rezende1Departamento de Física, Universidade Federal de Sergipe, 49100-000 São Cristóvão, SE, BrazilDepartamento de Física, Universidade Federal de Sergipe, 49500-000 Itabaiana, SE, BrazilAtomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter P sites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formation of calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants.http://dx.doi.org/10.1155/2014/609024 |
| spellingShingle | Ricardo D. S. Santos Marcos V. dos S. Rezende Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite Advances in Condensed Matter Physics |
| title | Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite |
| title_full | Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite |
| title_fullStr | Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite |
| title_full_unstemmed | Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite |
| title_short | Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite |
| title_sort | atomistic simulation of intrinsic defects and trivalent and tetravalent ion doping in hydroxyapatite |
| url | http://dx.doi.org/10.1155/2014/609024 |
| work_keys_str_mv | AT ricardodssantos atomisticsimulationofintrinsicdefectsandtrivalentandtetravalentiondopinginhydroxyapatite AT marcosvdossrezende atomisticsimulationofintrinsicdefectsandtrivalentandtetravalentiondopinginhydroxyapatite |