Cooperative oxide-ion conduction in apatite-type lanthanum germanate—A first principles study
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- IMAIZUMI Kouta
- Department of Materials Science and Engineering, Nagoya University
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- TOYOURA Kazuaki
- Department of Materials Science and Engineering, Nagoya University
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- NAKAMURA Atsutomo
- Department of Materials Science and Engineering, Nagoya University
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- MATSUNAGA Katsuyuki
- Department of Materials Science and Engineering, Nagoya University Nanostructures Research Laboratory, Japan Fine Ceramics Center
Bibliographic Information
- Other Title
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- Cooperative oxide-ion conduction in apatite-type lanthanum germanate—A first principles study
Abstract
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.
Journal
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- Journal of the Ceramic Society of Japan
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Journal of the Ceramic Society of Japan 125 (3), 105-111, 2017
The Ceramic Society of Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390282680262584832
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- NII Article ID
- 130005401700
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- ISSN
- 13486535
- 18820743
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- Text Lang
- en
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- Data Source
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- JaLC
- Crossref
- CiNii Articles
- KAKEN
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- Abstract License Flag
- Disallowed