Twinning pathways in Fe and Fe-Cr alloys from first-principles theory

doi:10.1016/j.actamat.2021.117094

IMR OpenIR

	Twinning pathways in Fe and Fe-Cr alloys from first-principles theory
	Wang, Ci 1,2,3; Schonecker, Stephan 3; Li, Wei 4; Yang, Yaochun 3; Hu, Qing-Miao 1; Vitos, Levente 3,4,5
通讯作者	Schonecker, Stephan(stesch@kth.se) ; Hu, Qing-Miao(qmhu@imr.ac.cn)
	2021-08-15
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	215 页码:14
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.
关键词	Deformation twinning Generalized stacking fault energy Ferrite Fe-Cr alloys First-principles calculations
资助者	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
DOI	10.1016/j.actamat.2021.117094
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000684229400057
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/159311
专题	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.