Diffusion Mechanism of Ag ions in Superionic Conductor Ag<sub>2</sub>Se from <i>Ab Initio</i> Molecular-Dynamics Simulations
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- Shimojo Fuyuki
- Department of Physics, Kumamoto University
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- Aniya Masaru
- Department of Physics, Kumamoto University
書誌事項
- タイトル別名
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- Diffusion Mechanism of Ag ions in Superionic Conductor Ag2Se from Ab Initio Molecular-Dynamics Simulations
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The dynamic properties of mobile Ag ions in the superionic conductor Ag2Se are studied by ab initio molecular-dynamics simulations. The population analysis including the gross charge and the overlap population shows that the bonding properties of Ag ions change accompanied with the diffusive motion. By investigating the displacement-correlation functions between Ag ions, it is clarified that Ag ions exhibit a collective motion with their neighbor Ag ions when they migrate between neighboring tetrahedral sites.
収録刊行物
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- Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ
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Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ 74 (4), 1224-1230, 2005
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282679164359296
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- NII論文ID
- 110001979516
- 210000105392
- 130004539179
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- NII書誌ID
- AA00704814
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- BIBCODE
- 2005JPSJ...74.1224S
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 7299665
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- 使用不可
