Preparation, electrical property and periodic DFT calculation of barium titanate/hydroxyapatite rod-like nanocomposite materials
| Autor: | Kang Zhao, Hua Jiao, Yongmei Ma, Lining Ma, Tierong Bian, Yufei Tang |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Nanocomposite
Materials science Piezoelectric coefficient Mechanical Engineering Nanoparticle 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Hydrothermal circulation 0104 chemical sciences law.invention chemistry.chemical_compound chemistry Chemical engineering Mechanics of Materials law Barium titanate Molecule General Materials Science Crystallization Solubility 0210 nano-technology |
| Zdroj: | Materials Science and Engineering: B. 229:184-192 |
| ISSN: | 0921-5107 |
| DOI: | 10.1016/j.mseb.2017.12.035 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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