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A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter
http://hdl.handle.net/10131/00012737
http://hdl.handle.net/10131/00012737d0b70cab-112b-4173-8883-df70d079b506
名前 / ファイル | ライセンス | アクション |
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s41467-019-11248-z.pdf (3.5 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2019-08-29 | |||||
タイトル | ||||||
タイトル | A first-principles phase field method for quantitatively predicting multi-composition phase separation without thermodynamic empirical parameter | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題 | Coarse-grained models, Computational methods, Phase transitions and critical phenomena | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Bhattacharyya, Swastibrata
× Bhattacharyya, Swastibrata× Sahara, Ryoji× Ohno, Kaoru |
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著者所属 | ||||||
Department of Physics, Yokohama National University | ||||||
著者所属 | ||||||
National Institute for Materials Science (NIMS) | ||||||
著者所属 | ||||||
Department of Physics, Yokohama National University | ||||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | To design tailored materials, it is highly desirable to predict microstructures of alloys without empirical parameter. Phase field models (PFMs) rely on parameters adjusted to match experimental information, while first-principles methods cannot directly treat the typical length scale of 10 μm. Combining density functional theory, cluster expansion theory and potential renormalization theory, we derive the free energy as a function of compositions and construct a parameter-free PFM, which can predict microstructures in high-temperature regions of alloy phase diagrams. Applying this method to Ni-Al alloys at 1027 °C, we succeed in reproducing evolution of microstructures as a function of only compositions without thermodynamic empirical parameter. The resulting patterns including cuboidal shaped precipitations are in excellent agreement with the experimental microstructures in each region of the Ni-Al phase diagram. Our method is in principle applicable to any kind of alloys as a reliable theoretical tool to predict microstructures of new materials. | |||||
書誌情報 |
Nature Communications 巻 10, p. 3451, 発行日 2019-08-01 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 20411723 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA12645905 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | info:doi/10.1038/s41467-019-11248-z | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
出版者 | ||||||
出版者 | Nature | |||||
URI | ||||||
識別子 | https://doi.org/10.1038/s41467-019-11248-z | |||||
識別子タイプ | DOI |