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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| 0953-8984_22_50_505705.pdf | 1.97 MB | Adobe PDF | 見る/開く |
| タイトル: | Effects of segregated Cu on an Fe grain boundary by first-principles tensile tests. |
| 著者: | Yuasa, Motohiro Mabuchi, Mamoru    https://orcid.org/0000-0002-0894-6306 (unconfirmed) |
| 著者名の別形: | 馬渕, 守 |
| 発行日: | 26-Nov-2010 |
| 出版者: | IOP Publishing |
| 誌名: | Journal of Physics: Condensed Matter |
| 巻: | 22 |
| 号: | 50 |
| 論文番号: | 505705 |
| 抄録: | Cu is known as one of the harmful tramp elements in recycled Fe. In the present work, the effects of Cu on Fe grain boundary (GB) embrittlement have been investigated by first-principles tensile tests. Because the Fe-Cu bonds are rather isotropic and the effects due to their difference in atomic size are negligibly small, the GB atomic structure prior to straining is little changed by Cu segregation. However, the Fe-Fe bond around the Cu atom is weakened due to charge transfer from the Fe atom to the Cu atom, and premature bond breaking occurs at the weakened Fe-Fe bond, resulting in an enhancement of GB embrittlement by Cu segregation. The s and p electrons play a vital role in the charge transfer. |
| 著作権等: | This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed MatterEmail alert RSS feed. The publisher is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/10.1088/0953-8984/22/50/505705 This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
| URI: | http://hdl.handle.net/2433/197313 |
| DOI(出版社版): | 10.1088/0953-8984/22/50/505705 |
| PubMed ID: | 21406808 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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