MD Calculation Studies of Residence Site and Diffusion Path of Li Ions in Perovskite-Type (LaLi)TiO_3(Condensed matter: structure and mechanical and thermal properties)
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概要
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A computer simulation is performed by a molecular dynamics method to study the structural and dynamical properties in superionic conductor [numerical formula] (□=vacancy), which is the perovskite-type Li ion conductor. At low Li concentrations, Li ions conduct with a two-dimensional motion, while Li ions diffuse with a three-dimensional motion at high Li ion concentrations. The partial distribution function for Li-Ti and the diffusion paths of Li ions suggest that Li ions stay for a long time at off-site positions which are 2.7A away from a body-centered Ti ion. The Li ion concentration dependence of σ is in approximate agreement with experiments.
- 社団法人日本物理学会の論文
- 2006-06-15
著者
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Kobayashi Michisuke
Department of Physics, Faculty of Science, Niigata University
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Kobayashi Michisuke
Department Of Physice Nigata University
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Ogawa Hiroaki
Graduate School Of Science And Technology Niigata University
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Kamimura Makoto
Graduate School Of Science And Technology Niigata University
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MARUYAMA Yasuaki
Graduate School of Science and Technology, Niigata University
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Maruyama Yasuaki
Graduate School Of Science And Technology Niigata University
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KAMIMURA Makoto
Graduate School of Science and Technology, Niigata University
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