Preparation, electrical property and periodic DFT calculation of barium titanate/hydroxyapatite rod-like nanocomposite materials

Highlights: • BT/HA rod-like nanocomposites can be obtained at 140–180 °C for 12 h. • The morphology is 6 nm BT nanoparticles grown on the surface of HA nanorods. • The piezoelectric coefficient d₃₃ value of composites is 1.54 pC/N. • The periodic DFT calculations results indicated the formation mechanism of nanocomposites. - Abstract: Barium titanate/hydroxyapatite (BaTiO₃/HA) rod-like nanocomposites were fabricated by hydrothermal process at 140–180 °C for 12 h using the rod-like HA as a growth template, and BT precursor solution as a liquid phase. The structure was BaTiO₃ nanoparticles (average diameter of 6 nm) grown on the surface of HA rod like structure (diameter of ∼70 nm). The piezoelectric coefficient d₃₃ value of the material was 1.54 pC/N, being close to the body dry bones of 0.7 pC/N. The results of periodic DFT calculations and optimized geometry of CTAB and C₆H₈O₇ molecule obtained at the B3LYP/6-311 + g(d,p) level of theory in a suite of Gaussian 09 programs indicated CTAB and C₆H₈O₇ molecule were key to the formation of rod-like nanocomposites. Meanwhile, a solubility – crystallization mechanism was proposed to account for the nanocomposites.