Density Functional Theory Method and Experimental Examination to Investigate Ce Doped ?-TCP Coating on 316 L Stainless Steel

Abstract

Because of the importance of ?-TCP material in medical applications and the role of cerium as antioxidant and antibacterial property in addition to assistant in repairing the cell, the current research aims to prepare Ce doped ?-TCP material by deposit it on SS 316 L using RF sputtering technique to get thin film with good biological performance which may be replaced and rebuilder for the damaged teeth and bones. The doping was studied using density functional theory (DFT) to limit the suitable sites for substitution that suggested the sites 1, 3, and 6 rather than 2, 4, and 5 according to energy levels. The characterization was done by XRD which showed the peaks of both CeO₂ and TCP with some phases. FESEM/EDS exam confirmed the deposited layer of Ce doped TCP with particle size (31.63 – 48.38 nm). AFM analysis indicated uniformly distribution of particles with increasing roughness to 1.84 nm compared with 1.4 nm for uncoated specimen due to insert Ce³⁺ and Ce⁴⁺ to crystal structure of TCP. The doping with cerium gave a good biocompatibility and improved antibacterial behavior compared with uncoated specimen. The immersion in SBF led to form hydroxyapatite layer which analyzed by XRD and FESEM/EDS exam to get the peaks of hydroxyapatite and cauliflower morphology respectively.

Keywords: Cerium, ?-TCP structure, RF sputtering, DFT method.