Transformation of non-screw super-dislocation dipoles in M3Al (M=Ni, Fe, Ti) intermetallics: High-throughput atomistic modeling

doi:10.1016/j.jallcom.2023.170437

IMR OpenIR

	Transformation of non-screw super-dislocation dipoles in M3Al (M=Ni, Fe, Ti) intermetallics: High-throughput atomistic modeling
	Zhen, Z.1,2,4; Wang, S. Y.1,2,5; Liu, R. L.3; Meng, Z. C.1,2; Teng, C. Y.6; Xu, D. S.1,2; Bai, C. G.1,2; Zhang, Y. W.5; Wang, H.3; Yang, R.1
通讯作者	Bai, C. G.(cgbai@imr.ac.cn) ; Zhang, Y. W.(zhangyanwei2010@cgnpc.com.cn) ; Wang, H.(haowang7@usst.edu.cn)
	2023-10-05
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	958 页码:14
摘要	Super-dislocations make a significant contribution to the plasticity of intermetallic compounds, in particular the fatigue and creep properties. Nevertheless, super-dislocation dipoles have seldom been visited due the technical difficult in both experimental observation and theoretical computation. In this work, superdislocation dipoles in M3Al (M=Ni, Fe, Ti) are systematically investigated by atomistic simulations, with a variety of super-lattice types, dipole heights, orientations and annealing temperatures. In L12-Ni3Al, D03Fe3Al and D019-Ti3Al, the relative stability of super-dipoles increases with the dipole height. Despite the similarity to pure metals with FCC, BCC and HCP structures, there exists a significantly large number of pathways with extremely low activation energy for the transformation from super-dipoles to point defects. The results of super-dipole transformation can be integrated into mesoscale or constitutive models to evaluate the influence of super-dislocation self-interaction on the mechanical properties. (c) 2023 Elsevier B.V. All rights reserved.
关键词	Intermetallics Dislocation Point defect Activation -relaxation technique High -throughput calculation
资助者	National Natural Science Foundation of China ; Shanghai Engineering Research Center of High -Performance Medical Device Materials
DOI	10.1016/j.jallcom.2023.170437
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[U2241245] ; National Natural Science Foundation of China[91960202] ; Shanghai Engineering Research Center of High -Performance Medical Device Materials[20DZ2255500]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001004041200001
出版者	ELSEVIER SCIENCE SA
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/178208
专题	中国科学院金属研究所
通讯作者	Bai, C. G.; Zhang, Y. W.; Wang, H.
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Univ Shanghai Sci & Technol, Interdisciplinary Ctr Addit Mfg ICAM, Sch Mat & Chem, Shanghai 200093, Peoples R China 4.Shenyang Univ Chem Technol, Shenyang 110142, Peoples R China 5.Suzhou Nucl Power Res Inst, Suzhou, Peoples R China 6.AV Aeropolytechnol Estab, Beijing 100028, Peoples R China
推荐引用方式 GB/T 7714	Zhen, Z.,Wang, S. Y.,Liu, R. L.,et al. Transformation of non-screw super-dislocation dipoles in M3Al (M=Ni, Fe, Ti) intermetallics: High-throughput atomistic modeling[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2023,958:14.
APA	Zhen, Z..,Wang, S. Y..,Liu, R. L..,Meng, Z. C..,Teng, C. Y..,...&Yang, R..(2023).Transformation of non-screw super-dislocation dipoles in M3Al (M=Ni, Fe, Ti) intermetallics: High-throughput atomistic modeling.JOURNAL OF ALLOYS AND COMPOUNDS,958,14.
MLA	Zhen, Z.,et al."Transformation of non-screw super-dislocation dipoles in M3Al (M=Ni, Fe, Ti) intermetallics: High-throughput atomistic modeling".JOURNAL OF ALLOYS AND COMPOUNDS 958(2023):14.