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首页> 外文会议>Electronics Division Meeting of the Ceramic Society of Japan >Molecular Dynamics Study of Oxygen Vacancy Diffusion in BaTiO_3 doped with Rare Earth Ions
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Molecular Dynamics Study of Oxygen Vacancy Diffusion in BaTiO_3 doped with Rare Earth Ions

机译：稀土离子掺杂Batio_3中氧空位扩散的分子动力学研究

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摘要

Atomistic mechanisms that restrain diffusion of oxygen vacancies in BaTiO_3 doped with rare earth ions as donors were analyzed using molecular dynamics simulation. It was confirmed that formation of cation vacancies and reduction of lattice volume are sources of resistance for the diffusion. The cation vacancies trap the oxygen vacancies at the nearby O~(2-) sites by an attractive force associated with Coulombic interaction. In contrast, the rare earth ions repel the oxygen vacancies, which migrate via O~(2-) sites, and accelerate the diffusion. This is one of the factors that determine the restraint behavior of the diffusion, which depends on the type of rare earth ion in BaTiO_3-based materials.
机译：使用分子动力学模拟分析作为供体的掺杂稀土离子的BATIO_3中氧空位扩散的原子制造机制。据证实，阳离子障碍的形成和晶格体积的减少是扩散抗性的源。阳离子职位空缺通过与库仑相互作用相关的吸引力捕获附近O〜（2-）位点的氧气空位。相比之下，稀土离子排斥氧气空位，其通过O〜（2-）位点迁移，并加速扩散。这是确定扩散的约束行为的因素之一，这取决于BATIO_3基材料中稀土离子的类型。

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