Bridging Simulation and Experiment: Crystallite Size and Microstrain Analysis of Magnetite (Fe3O4) Nanoparticles
Abdulrazak Abubakar Isah, Ibrahim Garba Shitu , Dauda Muhammad , Suleiman Bashir Adamu, Kamil Kayode Katibi , Sani Garba Durumin Iya, Idris Muhammad Chiromawa
Keywords: Magnetite (Fe3O4), Nanoparticle, Crystallite size, Microstrain, Simulation, Scherer’s method.
Abstract
The determination of crystallite size of nanoparticles is a significant challenge due to the limitations of relying on a single estimation method. This study investigates the structural properties of synthesized Magnetite (Fe3O4) nanoparticles through a combination of experimental and simulated X-ray diffraction (XRD) analysis. Using VESTA software, a simulated XRD pattern was generated based on precise crystal structure details obtained from a CIF file, closely validating the high purity and crystallinity of the synthesized Fe3O4 nanoparticles. Various estimation methods, including Scherer’s method, Size Strain Plot method, and Halder-Wagner method, were employed to estimate crystallite size and microstrain. Comparison of results from both experimental and simulated data revealed slight discrepancies attributed to differences in measurement techniques, sample preparation, and material properties. Additionally, Energy-Dispersive X-ray (EDX) analysis confirmed the composition of the synthesized nanoparticles, while transmission electron microscopy (TEM) and field emission scanning electron microscopy (FESEM) provided further validation of particle size. This study provides a comprehensive exploration of the structural properties of Magnetite (Fe3O4) nanoparticles, emphasizing the integration of multiple analysis techniques and simulation methods to enhance precision and reliability in estimating crystallite size. By combining experimental approaches with simulations, it offers a thorough understanding of the nanoparticles’ composition and structural characteristics, contributing to advancements in nanomaterials research.