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

• SHIMOJO Fuyuki

  Department of Physics, Kumamoto University

• ANIYA Masaru

  Department of Physics, Kumamoto University

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.

収録刊行物

• Journal of the Ceramic Society of Japan, Supplement

  Journal of the Ceramic Society of Japan, Supplement 112 (0), S729-S731, 2004

  公益社団法人 日本セラミックス協会

キーワード

• Superionic conductor
• CuI
• Electronic states
• Pseudopotential
• Density functional theory
• Simulation

詳細情報

• CRID: 1390282680502475648
• NII論文ID: 130004610291
• DOI: 10.14852/jcersjsuppl.112.0.s729.0
• ISSN: 13492756
• 本文言語コード: en
• データソース種別:
  • JaLC
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可