Ab Initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI(Condensed matter: structure and mechanical and thermal properties)

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概要

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• The static structure and bonding properties of molten silver iodide are studied by ab initio molecular-dynamics simulations. It is shown that the calculated static structure factor is in good agreement with recent neutron scattering measurements. The pair distribution function for Ag-Ag pairs shows that there is a weak but clear Ag coordination shell around Ag ions with an average interatomic distance, which is close to that for Ag-I pairs. As a result of such a short nearest-neighbor Ag-Ag distance, the density distribution of Ag ions fluctuates on an intermediate length scale of a few angstroms, which gives a hump in the structure factor at a wave vector of about 1 A^<-1>. From population analysis, it is revealed that there exists an interaction between Ag ions due to the electronic charges that spread over ions.

• 2006-11-15

著者

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Shimojo Fuyuki

  Department Of Physics Kumamoto University

• ANIYA Masaru

  Department of Physics, Kumamoto University

• Aniya Masaru

  Department Of Engineering Science Faculty Of Engineering Hokkaido University

• Aniya Masaru

  Department Of Physics Kumamoto University

• MIYATA Yasuhisa

  Department of Life Science, Faculty of Science, Himeji Institute of Technology

• Miyata Yasuhisa

  Department Of Physics Kumamoto University

• Miyata Yasuhisa

  Department Of Hygiene And Microbiology Faculty Of Veterinary Medicine Hokkaido University

• INOUE Tamoru

  Department of Physics, Kumamoto University

• SUGAHARA Takayuki

  Department of Physics, Kumamoto University

• Inoue Tamoru

  Department Of Physics Kumamoto University

• Sugahara Takayuki

  Department Of Physics Kumamoto University

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