Abstract
The success of dental titanium implants depends on the interaction of the implant with the surrounding bone, including the type of coating that promotes osseointegration. The most popular are calcium phosphate coatings, in particular tricalcium phosphate (TCP). Since cases of delamination of coatings from titanium have been observed in practice, it is important to be able to evaluate and predict the adhesion strength of coatings of different compositions to titanium.The work involves ab initio quantum chemical modeling of the interaction of TCP with titanium oxide and calculation of their binding energy. Considering that titanium instantly oxidizes in air, calculations were carried out with titanium dioxide. The Gaussian09 DFT B3LYP package with the 6-31G basis set was used. We synthesized tricalcium phosphate stepwise by assessing the binding energies between its constituents and titanium dioxide, as well as other structural characteristics including bond lengths, bond angles, dihedral angles, and charges. A method for assessing adhesion strength at the macro level using binding energy values calculated at the nano level is proposed. The values obtained are in reasonable agreement with experimental data and other numerical calculations. Using the methods of micromechanics of inhomogeneous media for the polycrystalline/amorphous structures of hydroxyapatite (HA) and β-TCP coatings, their anisotropic elastic characteristics were averaged and the degree of their closeness to the characteristics of the Ti substrate was compared.A comparison of two CFs showed that HA has an advantage over TCP both in terms of greater chemical affinity with the titanium substrate (higher adhesive bond energy) and in terms of proximity to the substrate in terms of mechanical characteristics (lower stress concentration at the bond boundary).
Published Version
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