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Twinning pathways in Fe and Fe-Cr alloys from first-principles theory
Wang, Ci1,2,3; Schonecker, Stephan3; Li, Wei4; Yang, Yaochun3; Hu, Qing-Miao1; Vitos, Levente3,4,5
Corresponding AuthorSchonecker, Stephan(stesch@kth.se) ; Hu, Qing-Miao(qmhu@imr.ac.cn)
2021-08-15
Source PublicationACTA MATERIALIA
ISSN1359-6454
Volume215Pages:14
AbstractUsing 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.
KeywordDeformation twinning Generalized stacking fault energy Ferrite Fe-Cr alloys First-principles calculations
Funding OrganizationSwedish 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
DOI10.1016/j.actamat.2021.117094
Indexed BySCI
Language英语
Funding ProjectSwedish 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 Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000684229400057
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/159311
Collection中国科学院金属研究所
Corresponding AuthorSchonecker, Stephan; Hu, Qing-Miao
Affiliation1.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
Recommended Citation
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.
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