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Advances in Condensed Matter Physics
Volume 2014, Article ID 609024, 8 pages
Research Article

Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

1Departamento de Física, Universidade Federal de Sergipe, 49100-000 São Cristóvão, SE, Brazil
2Departamento de Física, Universidade Federal de Sergipe, 49500-000 Itabaiana, SE, Brazil

Received 26 June 2014; Revised 4 September 2014; Accepted 16 September 2014; Published 12 October 2014

Academic Editor: Dario Alfe

Copyright © 2014 Ricardo D. S. Santos and Marcos V. dos S. Rezende. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.