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Tipo de Documento:	Artigo
Título :	Atomistic simulation of intrinsic defects and trivalentand tetravalent ion doping in hydroxyapatite
Autor :	Santos, Ricardo Daniel Soares Rezende, Marcos Vinícius dos Santos
Fecha de publicación :	2014
Resumen:	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.
Palabras clave :	Hydroxyapatite Atomistic simulation Hydroxyl vacancies Atomistic Simulation
ISSN :	1687-8124
Es parte de:	Advances in Condensed Matter Physics
Idioma :	eng
Institución / Editorial :	Hindawi Publishing Corporation
Citación :	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)
Identificador:	https://doi.org/10.1155/2014/609024
URI :	https://ri.ufs.br/jspui/handle/riufs/24591
Aparece en las colecciones:	DFI - Artigos de periódicos

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