PSI - Issue 42

Available online at www.sciencedirect.com Structural Integrity Procedia 00 (2019) 000 – 000 Available online at www.sciencedirect.com ScienceDirect

www.elsevier.com/locate/procedia

ScienceDirect

Procedia Structural Integrity 42 (2022) 9–17

© 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the 23 European Conference on Fracture – ECF23 Abstract 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. © 2020 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of 23 European Conference on Fracture - ECF23 Keywords: Tricalcium Phosphate Coatings; Implants; Ab initio Calculations; Adhesive Strength 23 European Conference on Fracture - ECF23 Adhesion Strength Calculations of Tricalcium Phosphate Application on Titanium Implant by First Principle Methods Alla V. Balueva a * , Ilia N. Dashevskiy b , Patricia Todebush c , Wynn Kwiatkowski a a Mathematics Department, University of North Georgia, P.O. Box 1358, Gainesville, Georgia 30503, USA b Ishlinsky Institute for Problems in Mechanics RAS, pr. Vernadskogo, 101-1, 119526 Moscow, Russia c Chemistry Department, University of North Georgia, P.O. Box 1358, Gainesville, Georgia 30503, USA

* Corresponding author. Tel.: +1-678-717-3668; fax: +1-678-717-3778. E-mail address: Alla.Balueva@ung.edu

2452-3216 © 2020 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/) Peer-review under responsibility of 23 European Conference on Fracture - ECF23

2452-3216 © 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (https://creativecommons.org/licenses/by-nc-nd/4.0) Peer-review under responsibility of the scientific committee of the 23 European Conference on Fracture – ECF23 10.1016/j.prostr.2022.11.003