Analysis of the Transport Properties of Alkaline-earth Halides MX<sub>2</sub> (M = Ca, Sr, Ba, and X = F, Cl, Br) by Simulation with a Polarizable Ion Model
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- ISHII Yoshiki
- Kitasato University, School of Frontier Engineering
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- KIKO Sataro
- Graduate School of Science and Technology, Niigata University
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- OHTORI Norikazu
- Department of Chemistry, Faculty of Science, Niigata University
Abstract
<p>A polarizable ion model was applied to the solid and molten alkaline-earth halide MX2, the parameters of which were determined by using first-principles calculations based on density functional theory, where M = Ca, Sr, Ba, and X = F, Cl, Br. The obtained parameters were used to evaluate the ionic conductivity, shear viscosity, and thermal conductivity in the molten and solid states by molecular dynamics simulations using the Green-Kubo relations. The calculated results were in good agreement with the experimental ionic conductivities and shear viscosities. The behaviors of all the calculated properties were well accounted for by ionic mass, number density, and packing fraction. Especially, the calculated thermal conductivities were well expressed by the empirical formula obtained for molten alkali halides. In addition, it was revealed that the reversal of cationic dependence in ionic conductivity of fluorides between solids and melts is due to the mass effects of carrier ions.</p>
Journal
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- Electrochemistry
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Electrochemistry 92 (4), 043024-043024, 2024-04-25
The Electrochemical Society of Japan
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Details 詳細情報について
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- CRID
- 1390862876079538432
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- ISSN
- 21862451
- 13443542
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- Text Lang
- en
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- Data Source
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- JaLC
- Crossref
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- Abstract License Flag
- Allowed