Diffusion Mechanism of Cu Ions in Superionic Conductor CuI: ab initio  Molecular-Dynamics Simulation

Fuyuki SHIMOJO; Masaru ANIYA

doi:10.14852/jcersjsuppl.112.0.S729.0

Journal of the Ceramic Society of Japan, Supplement 112-1, PacRim5 Special Issue

セッションID: 9

DOI https://doi.org/10.14852/jcersjsuppl.112.0.S729.0

会議情報

主催: The Ceramic Society of Japan

共催: Iketani Science and Technology Foundation, International Ceramic Federation, Commemorative Organization for the Japan World Exposition '70, The American Ceramic Society, The Australasian Ceramic Society, The Chinese Ceramic Society, The Korean Ceramic Society, Joint Research Consortium of Synergy Ceramics/Fine Ceramics Research Association, Nanotechnology Researchers Network Center of Japan, The Special Coordination Funds for Promoting Science and Technology, Japan National Tourist Organization, Aichi Prefectural Government, CASIO SCIENCE PROMOTION FOUNDATION, DAIKO FOUNDATION, Nagoya Convention and Visitors Bureau, The Asahi Glass Foundation, The Kao Foundation For Arts And Sciences, The Murata Science Foundation, The Ogasawara Foundation for the Promotion of Science & Engineering, ASAHI GLASS CO., LTD. Research Center, CENTRAL GLASS CO., LTD., ELECTRIC GLASS INDUSTRY ASSOCIATION OF JAPAN (EGAJ), Hattori Company, Ltd., Hitachi Research Laboratory, Hitachi, Ltd., HOYA CORPORATION, INAX Corporation, ITOCHU CERATECH CORP., Japan Cement Association, KYOCERA Corporation, KYUSHU REFRACTORIES CO., LTD., MINO CERAMIC CO., LTD., Murata Manufacturing Co., Ltd., NGK INSULATORS LTD., NGK SPARK PLUG CO., LTD., NICHIAS Corporation, NIKKO COMPANY, Nippon Electric Glass Co., Ltd., Nippon Sheet Glass Co., Ltd., NORITAKE CO., LIMITED, Tokuyama Corporation, TOTO LTD.

Papers

Diffusion Mechanism of Cu Ions in Superionic Conductor CuI: ab initio Molecular-Dynamics Simulation

Fuyuki SHIMOJO, Masaru ANIYA

著者情報

キーワード: Superionic conductor, CuI, Electronic states, Pseudopotential, Density functional theory, Simulation

会議録・要旨集フリー

詳細

抄録

The diffusion mechanism of mobile Cu ions in the superionic conductor CuI is studied by means of ab initio molecular-dynamics simulations. The superionic behavior is successfully reproduced by our simulations. Our analyses including the gross populations, the overlap populations and the spatial distribution of electron density reveal that the time evolution of local bonding plays an important role in the high ionic conductivity.

責任著者(Corresponding author)

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