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Synthesis, characterization and ab initio simulation of magnesium-substituted hydroxyapatite

Paper ID Volume ID Publish Year Pages File Format Full-Text
2457 112 2010 10 PDF Available
Title
Synthesis, characterization and ab initio simulation of magnesium-substituted hydroxyapatite
Abstract

The substitution of magnesium in hydroxyapatite (HA) was examined in HA nano-crystals synthesized by the wet-chemical precipitation method at 90 °C. Comprehensive characterization techniques, including X-ray diffraction, X-ray fluorescence, field emission scanning electron microscopy, high-resolution transmission electron microscopy, thermogravimetric analysis and Rietveld refinement, provided experimental evidence of the effects of Mg substitution on the phase, crystallinity, chemical composition, crystal size, morphology, thermal stability and crystal lattice structure of HA. A computational study using ab initio generalized gradient approximation density functional theory was performed to reveal changes in lattice parameters and preferential calcium sites for Mg substitution in HA. The experimental results showed that a limited amount of Mg (Mg/(Mg + Ca) between 5 and 7 mol.%) could successfully substitute for Ca in HA. HA crystallites became smaller and more irregular, and they formed greater agglomerates with Mg substitution. Mg substitution resulted in decreases in the crystallinity and thermal stability of HA. The lattice constants, a and c, decreased with increasing Mg substitution. The simulation results revealed that the Ca(1) sites in HA lattices were energetically favored sites for Mg substitution.

Keywords
Magnesium; Hydroxyapatite; HRTEM; Rietveld refinement; Ab initio simulation
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Synthesis, characterization and ab initio simulation of magnesium-substituted hydroxyapatite
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Publisher
Database: Elsevier - ScienceDirect
Journal: Acta Biomaterialia - Volume 6, Issue 7, July 2010, Pages 2787–2796
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us