Evaluation of Linear Thermal Expansion Coefficients of Perovskite Oxides Using Ab-initio Molecular Dynamics with Small Cell Sizes for Materials Design
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概要
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Calculations of linear thermal expansion coefficients have been carried out using ab-initio molecular dynamics with a small cell containing only ten atoms, which is a suitable cell size for materials design. The perovskite oxides of SrTiO3, BaZrO3, LaNiO3, CMgO3, CCaO3, and LaCoO3 were selected as the reference materials for comparison between calculated and experimental values. The calculated lattice constants were in good agreement with the experimental values. The thermal expansion coefficients of the six oxides, including LaCoO3 in the complex spin state, were evaluated from the temperature dependence of the lattice constants. There was reasonable agreement between the calculated and experimental values. Our results clearly proved that it is possible to obtain linear thermal expansion coefficients by ab-initio molecular dynamics, even with the use of a small cell for the calculations.
- 2010-04-25
著者
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Masahiko Morinaga
Graduate School of Engineering, Department of Materials Science and Engineering, Nagoya University, Nagoya 464-803, Japan
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Tsuru Yusuke
Central Technology Center, TOTO Ltd., Kitakyushu 802-8601, Japan
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Yusuke Tsuru
Central Technology Center, TOTO Ltd., Kitakyushu 802-8601, Japan
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Shiono Mitsunobu
Research Institute, TOTO Ltd., Chigasaki, Kanagawa 253-8577, Japan
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Mitsunobu Shiono
Research Institute, TOTO Ltd., Chigasaki, Kanagawa 253-8577, Japan
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Shimazu Megumi
Research Institute, TOTO Ltd., Chigasaki, Kanagawa 253-8577, Japan
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Megumi Shimazu
Research Institute, TOTO Ltd., Chigasaki, Kanagawa 253-8577, Japan
関連論文
- Evaluation of Thermal Expansion Coefficients Using Ab-initio Molecular Dynamics with Small Cell Sizes for Materials Design
- Evaluation of Linear Thermal Expansion Coefficients of Perovskite Oxides Using Ab-initio Molecular Dynamics with Small Cell Sizes for Materials Design