Please use this identifier to cite or link to this item:
https://ri.ufs.br/jspui/handle/riufs/24591| Document Type: | Artigo |
| Title: | Atomistic simulation of intrinsic defects and trivalentand tetravalent ion doping in hydroxyapatite |
| Authors: | Santos, Ricardo Daniel Soares Rezende, Marcos Vinícius dos Santos |
| Issue Date: | 2014 |
| Resumo : | Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety ofdopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calciumand hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter Psites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formationof calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants. |
| Keywords: | Hydroxyapatite Atomistic simulation Hydroxyl vacancies Atomistic Simulation |
| ISSN: | 1687-8124 |
| Is part of: | Advances in Condensed Matter Physics |
| Language: | eng |
| Publisher / Institution : | Hindawi Publishing Corporation |
| Citation: | SANTOS, R. D. S.; REZENDE, M. V. S. Atomistic simulation of intrinsic defects and trivalentand tetravalent ion doping in hydroxyapatite. Advances in Condensed Matter Physics, New York, n. 1, 2014. Disponível em: https://onlinelibrary.wiley.com/doi/10.1155/2014/609024. Acesso em: 13 fev. 2026. |
| License: | Creative Commons Atribuição 3.0 Não Adaptada (CC BY 3.0) |
| Identifier: | https://doi.org/10.1155/2014/609024 |
| URI: | https://ri.ufs.br/jspui/handle/riufs/24591 |
| Appears in Collections: | DFI - Artigos de periódicos |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| AtomisticSimulationIntrinsicDefects.pdf | 157,95 kB | Adobe PDF |  View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.