Al3＋掺杂金红石TiO2结构计算模拟、制备与电特性研究

Computer Simulation,Synthesis and Electrical Charateristics of Rutile Al^(3+)/TiO_2

分别采用分子动力学方法和溶胶-凝胶法,计算模拟与制备了替位式掺杂金红石Al 3+/TiO2,并采用X射线衍射和阻抗谱对其晶型及电性质进行表征。结果表明,Al 3+掺杂浓度达到2.6%(摩尔分数)时,仍保持金红石相;Al 3+掺杂浓度为2.1%(摩尔分数)时,晶体具有结构高对称性、较大的氧离子扩散系数和较高的离子电导率。

Molecular dynamics simulations（MD） were applied to evaluate Al3＋-doped rutile TiO2 at 300K and 101kPa, and the corresponding Al3＋ doped TiO2 nanopowders were prepared by sol-gel method, respectively. Phase identification of these samples was carried out using XRD and their electrical properties were detected by impedance spectroscopy. The results show that, as the dopant amount of Al3＋ ions is up to 2.6mol%, samples still maintain the rutile phase. When doped with 2.1mol% Al3＋ ions, the crystal structure with high symmetry, the higher diffusion coefficient of oxygen ions and ionic conductivity for the sample occurred.