Twinning pathways in Fe and Fe-Cr alloys from first-principles theory
文献类型：期刊论文
| 作者 | Wang, Ci1,2,3; Schonecker, Stephan3; Li, Wei4; Yang, Yaochun3; Hu, Qing-Miao1; Vitos, Levente3,4,5 |
| 刊名 | ACTA MATERIALIA
 |
| 出版日期 | 2021-08-15 |
| 卷号 | 215页码:14 |
| 关键词 | Deformation twinning Generalized stacking fault energy Ferrite Fe-Cr alloys First-principles calculations |
| ISSN号 | 1359-6454 |
| DOI | 10.1016/j.actamat.2021.117094 |
| 通讯作者 | Schonecker, Stephan(stesch@kth.se) ; Hu, Qing-Miao(qmhu@imr.ac.cn) |
| 英文摘要 | Using density-functional theory, we determine the generalized stacking fault energy (GSFE) for the {1 (1) over bar 12} < 1 (1) over bar 11 > twinning system in ferromagnetic (FM) body-centered cubic Fe and Fe-Cr alloys with molar fraction of Cr <= 0.5. We adopt both reflection and isosceles twinning pathways and reveal the magnetic ordering effects on the GSFE by contrasting the FM results to those obtained for the magnetically disordered paramagnetic (PM) state. The results show that the isosceles twin boundary configuration is energetically preferred in this binary. The loss of long-range magnetic order lowers the GSFE amplitude but increases the twin boundary migration (TBM) energy regardless of the Cr content. The twin boundary formation (TBF) energy and the TBM energy show non-linear dependences on Cr content in the FM and PM states, and the effect of Cr on these properties critically depends on the magnetic state. We discuss our results in regard to the stable twin boundary structure and deformation twinning experimentally observed in homogeneous Fe-50 wt.% Cr alloy up to temperatures slightly above the magnetic ordering temperature. (C) 2021 The Author(s). Published by Elsevier Ltd on behalf of Acta Materialia Inc. |
| 资助项目 | Swedish Research Council[2017-06474] ; Swedish Research Council[2019-04971] ; Swedish Research Council[2018-05973] ; Swedish Foundation for Strategic Research ; Carl Tryggers Foundation ; Swedish Energy Agency ; Hungarian Scientific Research Fund[OTKA 128229] ; National Key Research and Development Program of China[2016YFB0701301] ; National Natural Science Foundation of China[91860107] ; China Scholarship Council |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000684229400057 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | Swedish Research Council ; Swedish Foundation for Strategic Research ; Carl Tryggers Foundation ; Swedish Energy Agency ; Hungarian Scientific Research Fund ; National Key Research and Development Program of China ; National Natural Science Foundation of China ; China Scholarship Council |
| 源URL | [http://ir.imr.ac.cn/handle/321006/159310]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Schonecker, Stephan; Hu, Qing-Miao |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Peoples R China 3.KTH Royal Inst Technol, Dept Mat Sci & Engn, Unit Properties, SE-10044 Stockholm, Sweden 4.Uppsala Univ, Dept Phys & Astron, Div Mat Theory, Box 516, SE-75121 Uppsala, Sweden 5.Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary |
| 推荐引用方式 GB/T 7714 | Wang, Ci,Schonecker, Stephan,Li, Wei,et al. Twinning pathways in Fe and Fe-Cr alloys from first-principles theory[J]. ACTA MATERIALIA,2021,215:14. |
| APA | Wang, Ci,Schonecker, Stephan,Li, Wei,Yang, Yaochun,Hu, Qing-Miao,&Vitos, Levente.(2021).Twinning pathways in Fe and Fe-Cr alloys from first-principles theory.ACTA MATERIALIA,215,14. |
| MLA | Wang, Ci,et al."Twinning pathways in Fe and Fe-Cr alloys from first-principles theory".ACTA MATERIALIA 215(2021):14. |
入库方式： OAI收割
来源：金属研究所
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