Structural and nano-mechanical characteristics of a novel mixture of natural hydroxyapatite materials: Insights from ab-initio calculations and experiments

In the present study, the sol-gel route assisted with heat treatment was used to synthesize a novel mixture of hydroxyapatite (HAp) powders, and a computational study via first principle atomistic simulations was utilized to understand the structural properties of the compounds. To reveal the morphological features and nanomechanical properties of the powders and pellets, respectively, a scanning electron microscope was used for samples imaging, while nano-indentation was conducted using grid nano-indentation arrays. Data from ab-initio calculations were close to experimental data obtained through X-ray diffraction studies, while a gradient in the particle shapes and sizes were evident from the microstructures. The BC 25/75 sample showed enhanced mechanical properties comparatively.