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09500839.2017.1354134.pdf | 1.87 MB | Adobe PDF | 見る/開く |
タイトル: | Atomic bond-breaking behaviour during grain boundary fracture in a C-segregated Fe grain boundary |
著者: | Miyazawa, Naoki Hakamada, Masataka https://orcid.org/0000-0002-8082-2148 (unconfirmed) Mabuchi, Mamoru https://orcid.org/0000-0002-0894-6306 (unconfirmed) |
著者名の別形: | 宮澤, 直己 袴田, 昌高 馬渕, 守 |
キーワード: | First-principles calculation fracture grain boundary segregation iron |
発行日: | 2017 |
出版者: | Taylor & Francis |
誌名: | Philosophical Magazine Letters |
巻: | 97 |
号: | 8 |
開始ページ: | 311 |
終了ページ: | 319 |
抄録: | First-principles fully relaxed tensile tests were performed on a C-segregated Fe Σ3 (1 1 1)/[] symmetrical tilt grain boundary (GB) to investigate the breaking behaviour of C–Fe bonds during tensile straining. Fe atoms around a C atom moved obliquely to the tensile direction, and C–Fe bonds stretched in the tensile direction without premature bond-breaking. Analyses of the electronic states during deformation showed that a variation in the charge density at the bond critical point was much larger for the C–Fe bond than for the P–Fe bond and that the C atom exhibited larger variations of s and p states involved in the covalent-like characteristics than the P atom. It is suggested that these lead to a high mobility of the C–Fe bonds. On the other hand, first-principles shear tests on the Fe GB imply that C-segregated Fe GB toughening is not associated with increased crack blunting by dislocation emission. |
著作権等: | This is an Accepted Manuscript of an article published by Taylor & Francis in 'Philosophical Magazine Letters' on 2017, available online: https://www.tandfonline.com/10.1080/09500839.2017.1354134 The full-text file will be made open to the public on 04 Jul 2018 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. 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/2433/237670 |
DOI(出版社版): | 10.1080/09500839.2017.1354134 |
出現コレクション: | 学術雑誌掲載論文等 |
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