Molecular dynamics analysis of impurity ions behavior in β″-Al2O3 |
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Authors: | Osamu Ito Masaaki Mukaide Masanori Yoshikawa |
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Institution: | Hitachi Research Laboratory, Hitachi Ltd., 7-1-1 Ohmika, Hitachi 319-12, Japan |
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Abstract: | The effects of foreign impurity ions in the conduction plane on the β″-Al2O3 lattice have been analyzed by molecular dynamics. As impurity ions, K and Ca ions were chosen and Na sites in the conduction plane were replaced with these ions. Results are summarized as follows: (1) The β″-Al2O3 lattice expands perpendicular to the conduction plane when K ions are doped; (2) Ca ions do not contribute to expansions of the β″-Al2O3 lattice; (3) both K and Ca ions reduce the mean square displacement of Na ions, which can be attributed to decreased Na ion diffusion. |
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Keywords: | Na/S battery Solid electrolyte Computer simulation Ion diffusion |
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