Adhesion Strength Calculations of Tricalcium Phosphate Application on Titanium Implant by First Principle Methods

The focus of this research is to propose a method of calculating the adhesive strength of a nano-crystalline structure of tricalcium phosphate, a material used in dentistry to cover a titanium tooth implant to increase osseointegration, which is the conduciveness of its mating to bone, by using Density Functional Theory (DFT). The nano-crystalline structure 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 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. 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.