English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/98262
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 26 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título

α- and β-tricalcium phosphate: A density functional study

Autor Yin, Xilin; Stott, M. J.; Rubio, Angel
Fecha de publicación nov-2003
EditorAmerican Physical Society
Citación Physical Review B 68: 205205 (2003)
ResumenBiologically important α- and β-tricalcium phosphates (TCPs) have been investigated using ab initio density functional calculations. α- and β-TCP have particularly large unit cells amounting to 312 and 273 atoms, respectively. The relationship between α-TCP and its three subcells, as well as the influence of the distribution of the Ca vacancies apparently existing in β-TCP have been studied. The calculated structural parameters for all the TCP phases, are in substantial agreement with experiment. The Ca-O distance varies continuously, while the P-O bonds distribute over a very narrow range. Oxygens hold the majority of the bonding electrons which reflects the ionic nature of the α and β phases. The results suggest that β-TCP is more stable than the α phase, and that β-TCP with uniformly distributed Ca vacancies is the most stable structure. The three 1/3 α-TCP subcells relax to similar structures, and we found that the full α-TCP cell and its subcells have very similar stability, electronic and structural properties, suggesting that the subcell can be a good approximation for studying α-TCP.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevB.68.205205
URI http://hdl.handle.net/10261/98262
DOI10.1103/PhysRevB.68.205205
ISSN1098-0121
E-ISSN1550-235X
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
tricalcium phosphate.pdf315,9 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 



NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.