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The focus of this research is to propose a method of calculating the adhesive strength of an amorphous atom of tricalcium phosphate—a material used in dentistry to cover a titanium tooth implant to increase osseointegration (the conduciveness of its mating to bone)—by using Density Functional Theory (DFT). The amorphous atom of tricalcium phosphate has shown to increase osseointegration between the coating and the bone. While fast osseointegration is most attractive, it is important to have a strong adhesive bond between the coating and the titanium implant. A measure of the coating-to-substrate (titanium implant) binding energy is the energy of this bond. We suggest a theoretical method of how to calculate the adhesion strength of tricalcium phosphate coating on titanium substrate using ab initio calculations. We slowly “built up” tricalcium phosphate by way of calculating the binding energy between its constituent parts and titanium dioxide. We take into consideration that the dental coating is never on pure titanium, but on titanium dioxide due to the oxidation of titanium in an aggressive environment. We used the Gaussian09 DFT B3LYP with a basis set of 6-31G to structurally analyze the bond lengths, bond angles, dihedral angles, and point charges to understand the interactions of these substances and how they contribute to the strength of the bond.


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  • Subject
    • Mathematics

  • Institution
    • Gainesville

  • Event location
    • Nesbitt 3212

  • Event date
    • 25 March 2022

  • Date submitted

    20 July 2022

  • Additional information
    • Acknowledgements:

      Alla Balueva and Patricia Todebush