Diffusion Mechanism of Ag ions in Superionic Conductor Ag2Se from Ab Initio Molecular-Dynamics Simulations

• Shimojo Fuyuki

  Department of Physics, Kumamoto University

• Aniya Masaru

  Department of Physics, Kumamoto University

Bibliographic Information

Other Title

• Diffusion Mechanism of Ag ions in Superionic Conductor Ag₂Se from <i>Ab Initio</i> Molecular-Dynamics Simulations

Abstract

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.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 74 (4), 1224-1230, 2005

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• superionic conductor
• Ag<SUB>2</SUB>Se
• electronic states
• pseudopotential
• density functional theory
• simulation

Details

• CRID: 1390282679164359296
• NII Article ID: 110001979516
• NII Article ID: 210000105392
• NII Article ID: 130004539179
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.74.1224
• BIBCODE: 2005JPSJ...74.1224S
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 7299665
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7299665
• Web Site: https://journals.jps.jp/doi/pdf/10.1143/JPSJ.74.1224
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed