Evaluations of Structures of Frenkel Defects and Ionic Conduction at Crystal Interfaces Using MD Simulations

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  • Noda Ken
    Powder Technology Laboratory, Department of Chemical Engineering & Materials Science, Doshisha University
  • Kadota Kazunori
    Powder Technology Laboratory, Department of Chemical Engineering & Materials Science, Doshisha University
  • Shirakawa Yoshiyuki
    Powder Technology Laboratory, Department of Chemical Engineering & Materials Science, Doshisha University
  • Shimosaka Atsuko
    Powder Technology Laboratory, Department of Chemical Engineering & Materials Science, Doshisha University
  • Hidaka Jusuke
    Powder Technology Laboratory, Department of Chemical Engineering & Materials Science, Doshisha University

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  • ＭＤシミュレーションによる粒界イオン伝導と欠陥構造
  • MD シミュレーション ニ ヨル リュウカイ イオン デンドウ ト ケッカン コウゾウ

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Abstract

It is important to realize high ionic conduction for the practical use of solid state electrolytes. In order to increase the mobility of carrier ions in the electrolytes, investigation on the ionic diffusion mechanisms is necessary from the atomic point of view. We have studied the relationships between the ionic diffusion and the polycrystalline CuCl and NaCl structures at interfaces or grain boundaries using molecular dynamics (MD) simulations.<br>The simulation results showed the partial ionic diffusion rapidly increases in the vicinity of the interfaces of CuCl grains and that the structure is disordered near the interfaces. They also showed that the ionic diffusion near (100)-(100) interface is very intensive compared to any other interfaces. The ionic diffusion in CuCl is more intensive than that in NaCl, and it is greatly dependent on the structures at the interface. It is expected the conductivity will increase by controlling the interface structures.

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