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Al3+/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,Al3+掺杂浓度达到2.6％(摩尔分数)时,仍保持金红石相；Al3+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.
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