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

Add time:08/10/2019    Source:sciencedirect.com

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.

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