PSI - Issue 83

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ScienceDirect

Procedia Structural Integrity 83 (2026) 196–207

The fourth European Conference on the Structural Integrity of Additively Manufactured Materials (ESIAM26) Atomistic Approach to the Adhesion Strength of Doped Nanocoatings in Approximation of Molecule-Molecule Bound Surface States Alla V. Balueva a, *, Ilia N. Dashevskiy b , Katia Gonzalez-Adame a , Patricia Todebush c 1a Mathematics Department, University of North Georgia, Gainesville, GA 30503, USA, b Ishlinsky Institute for Problems in Mechanics RAS, 119526 Moscow, Russia. c Chemistry Department, University of North Georgia, Gainesville, GA 30503, USA. Abstract Tricalcium phosphates (Ca 3 (PO 4 ) 2 ) are considered promising biomaterials for artificial bone grafts and implants coatings due to their chemical similarity to the bones and teeth structure. However, application of pure orthophosphates and metaphosphates have their own limitations. To overcome these challenges, various strategies have been developed to enhance their properties, with surface functionalization being a key approach. When the implant is inserted into the biological tissues, the interface is formed between them. Covering the implant in advance with Ca 3 (PO 4 ) 2 coating, which is similar to the bone, plays a critical role in the success of bone grafts. While tricalcium phosphates (TCP) exhibit good biocompatibility and osteointegration, there is room for improvement in specific properties - surface modification is often carried out by adsorbing specific chemical agents. For example, the incorporation of silicon’s doping into TCP by replacing phosphorus P by Si highlights hydrophilic dielectric characteristics that contribute to reducing microcracks and improving overall implant stability. The question arises would this replacement of P with Si keep good adhesion that tricalcium phosphate coatings have with the implant? In our previous papers the molecule-molecule bound surface state method was developed how to calculate adhesion strength of nanocoatings based on atomistic calculations. The method was applied to calculations of the adhesion strength of tricalcium phosphate Ca 3 (PO 4 ) 2 coating on Ti base, which proved the adhesion between these materials is good, and they are in good compatibility with each other. The purpose of this investigation is to conduct atomistic calculations of the reaction and consequent calculations for the adhesion between the coating doping with Si, and to get understanding which material for the coating would give better adhesion. This study employs Density Functional Theory (DFT) to analyze the structural integrity and energy dynamics of the coating with Si additive.

* Corresponding author.. E-mail address: alla.balueva@ung.edu

2452-3216 © 2026 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 ESIAM26 organizers 10.1016/j.prostr.2026.07.023