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 nano-mechanical 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.