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アイテム
First-Principles Study on Hydrogen Diffusivity in BCC, FCC, and HCP Iron
http://hdl.handle.net/10228/00007287
http://hdl.handle.net/10228/0000728707d4bd38-d98f-47a3-b5d3-2c0060735d83
| 名前 / ファイル | ライセンス | アクション |
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10332786.pdf (2.0 MB)
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| アイテムタイプ | 学術雑誌論文 = Journal Article(1) | |||||||||||||
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| 公開日 | 2019-07-10 | |||||||||||||
| 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 | |||||||||||||
| タイトル | ||||||||||||||
| タイトル | First-Principles Study on Hydrogen Diffusivity in BCC, FCC, and HCP Iron | |||||||||||||
| 言語 | en | |||||||||||||
| その他のタイトル | ||||||||||||||
| その他のタイトル | First-principles study on hydrogen diffusivity in BCC, FCC, and HCP iron | |||||||||||||
| 言語 | en | |||||||||||||
| 言語 | ||||||||||||||
| 言語 | eng | |||||||||||||
| 著者 |
Hirata, K.
× Hirata, K.× 飯久保, 智
WEKO
6613
× Koyama, M.× Tsuzaki, K.× Ohtani, H. |
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| 抄録 | ||||||||||||||
| 内容記述タイプ | Abstract | |||||||||||||
| 内容記述 | The hydrogen diffusion behavior in BCC, FCC, and HCP iron has been investigated by means of first-principles calculations. Diffusion coefficients were estimated quantitatively from the migration energy derived by the Nudged elastic band method, and phonon calculations including the vibrations of all atoms at every stable and metastable site. Our calculations on the BCC structure show good agreement with those in the previous report. In the FCC structure as well, the calculated diffusion coefficients are in good agreement with experimental data. Our results suggest that the consideration of the antiferromagnetic state in FCC is important for the reproduction of experimental results. For the HCP structure, although there was a lack of systematic experimental results, our calculations predict that the diffusion coefficient is smaller than that in the case of the FCC sample. In the HCP lattice, there are two diffusion paths: one parallel to the c-axis and the other in the c-plane. The direction and the diffusion coefficient can be controlled by the tuning of c/a, which is the ratio of the lattice constants. | |||||||||||||
| 書誌情報 |
Metallurgical and Materials Transactions A 巻 49, 号 10, p. 5015-5022, 発行日 2018-07-10 |
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| 出版社 | ||||||||||||||
| 出版者 | Springer | |||||||||||||
| DOI | ||||||||||||||
| 関連タイプ | isVersionOf | |||||||||||||
| 識別子タイプ | DOI | |||||||||||||
| 関連識別子 | https://doi.org/10.1007/s11661-018-4815-9 | |||||||||||||
| 日本十進分類法 | ||||||||||||||
| 主題Scheme | NDC | |||||||||||||
| 主題 | 436 | |||||||||||||
| NCID | ||||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||||
| 収録物識別子 | AA10987657 | |||||||||||||
| ISSN | ||||||||||||||
| 収録物識別子タイプ | PISSN | |||||||||||||
| 収録物識別子 | 1073-5623 | |||||||||||||
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| 収録物識別子タイプ | EISSN | |||||||||||||
| 収録物識別子 | 1543-1940 | |||||||||||||
| 著作権関連情報 | ||||||||||||||
| 権利情報 | The Minerals, Metals & Materials Society and ASM International. The final publication is available at Springer via https://doi.org/10.1007/s11661-018-4815-9. | |||||||||||||
| 出版タイプ | ||||||||||||||
| 出版タイプ | AM | |||||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||||
| 査読の有無 | ||||||||||||||
| 値 | yes | |||||||||||||
| 研究者情報 | ||||||||||||||
| URL | https://hyokadb02.jimu.kyutech.ac.jp/html/330_ja.html | |||||||||||||
| 論文ID（連携） | ||||||||||||||
| 値 | 10332786 | |||||||||||||
| 連携ID | ||||||||||||||
| 値 | 7494 | |||||||||||||
