Cooperative oxide-ion conduction in apatite-type lanthanum germanate—A first principles study

• IMAIZUMI Kouta

  Department of Materials Science and Engineering, Nagoya University

• TOYOURA Kazuaki

  Department of Materials Science and Engineering, Nagoya University

• NAKAMURA Atsutomo

  Department of Materials Science and Engineering, Nagoya University

• MATSUNAGA Katsuyuki

  Department of Materials Science and Engineering, Nagoya University Nanostructures Research Laboratory, Japan Fine Ceramics Center

書誌事項

タイトル別名

• Cooperative oxide-ion conduction in apatite-type lanthanum germanate—A first principles study

抄録

The oxide-ion conduction mechanism in apatite-type lanthanum germanate, La₁₀(GeO₄)₆O₃, was theoretically investigated by the nudged elastic band method based on the first-principles calculations and the kinetic Monte Carlo (KMC) method. The dominant conduction process is the cooperative mechanism along the c axis with the lowest potential barrier of 0.64 eV, which is not reported previously in the lanthanum germanate system. The other responsible process was a different type of cooperative mechanism connecting the fast conduction channels with the calculated potential barrier of 0.76 eV. The oxide-ion conductivity and apparent activation energy of 0.71 eV in the crystal was statistically estimated by KMC simulations, which is coincident with the experimentally measured oxide-ion conductivities.

収録刊行物

• Journal of the Ceramic Society of Japan

  Journal of the Ceramic Society of Japan 125 (3), 105-111, 2017

  公益社団法人 日本セラミックス協会

キーワード

• First-principles calculation
• Nudged elastic band method
• Kinetic Monte Carlo method
• Apatite
• diffusion

詳細情報

• CRID: 1390282680262584832
• NII論文ID: 130005401700
• DOI: 10.2109/jcersj2.16260
• ISSN: 13486535
• ISSN: 18820743
• Web Site: https://www.jstage.jst.go.jp/article/jcersj2/125/3/125_16260/_pdf
• 本文言語コード: en
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