Ab Initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI
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- Shimojo Fuyuki
- Department of Physics, Kumamoto University
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- Inoue Tamoru
- Department of Physics, Kumamoto University
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- Aniya Masaru
- Department of Physics, Kumamoto University
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- Sugahara Takayuki
- Department of Physics, Kumamoto University
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- Miyata Yasuhisa
- Department of Physics, Kumamoto University
Bibliographic Information
- Other Title
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- <i>Ab Initio</i> Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI
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Abstract
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 Å−1. From population analysis, it is revealed that there exists an interaction between Ag ions due to the electronic charges that spread over ions.
Journal
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 75 (11), 114602-, 2006
THE PHYSICAL SOCIETY OF JAPAN
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Details 詳細情報について
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- CRID
- 1390001204188759552
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- NII Article ID
- 110004852763
- 210000106408
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- NII Book ID
- AA00704814
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- BIBCODE
- 2006JPSJ...75k4602S
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- ISSN
- 13474073
- 00319015
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- NDL BIB ID
- 8537555
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed