Zinc Substituted Hydroxyapatite – A Comparison of Modelling and Experimental Data
The effect of substitution of zinc into the hydroxyapatite lattice(ZnHA) was evaluated using experimental precipitation studies and with ab initio modelling data. When attempting to introduce zinc into the hydroxyapatite (HA) lattice not all of the zinc is substituted and ICP confirms its presence in the supernatant. Modelling suggests that this is likely to be because of the high formation energy introducing zinc into the pure hydroxyapatite lattice, 4.6 - 4.9eV. In the experimental study it was found that a maximum of 0.61wt% zinc could be substituted into the HA lattice at 10oC with less being substituted at room temperature »22oC. Experimental measurements revealed that the presence of zinc in the lattice decreased the a-lattice parameter and increased the c-lattice parameter. Modelling showed that this was likely to be caused by the movement of the hydroxyl ions away from the c-axis, towards the zinc atoms which were substituted in calcium type II positions. The type II position was shown to be the most stable substitution site.
Marcelo Prado and Cecília Zavaglia
H. Chappell et al., "Zinc Substituted Hydroxyapatite – A Comparison of Modelling and Experimental Data", Key Engineering Materials, Vols. 396-398, pp. 729-732, 2009