First-principles investigation on twin-related lattice reorientation in hexagonal metals and alloys

doi:10.1016/j.jmrt.2023.12.111

IMR OpenIR

	First-principles investigation on twin-related lattice reorientation in hexagonal metals and alloys
	Li, Z. Y.1; Zhou, G.2; Qiao, Y. X.1; Wang, H.3
通讯作者	Qiao, Y. X.(yxqiao@just.edu.cn) ; Wang, H.(haowang7@usst.edu.cn)
	2024
发表期刊	JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
ISSN	2238-7854
卷号	28 页码:1834-1840
摘要	High-throughput ab initio calculations were employed to study the lattice reorientation process accompanying twinning under plastic deformation in hexagonal metals, as well as in alloyed Mg and Ti. The results indicate that, in unalloyed hexagonal metals, reorientation consumes the highest and lowest energies in Be and Mg, respectively, with intermediate energies in Sc, Co, Ti, Zr and Dy. The shuffle component always contributes a significant part of the reorientation energy in Mg, whereas in Ti with sufficient shear strain, subsequent reorientation process becomes energy downhill. In alloyed Mg and Ti, appropriate alloying significantly reduces the reorientation energy, and especially in alloyed Ti, there is significant negative correlation between the reorientation energy and certain properties of the alloying elements. The results are consistent with the fact that reorientation has been experimentally observed in compressed Mg nanopillars, but only in atomic scale sim-lations under high strain rate in Ti.
关键词	Hexagonal Reorientation Alloying First principles High-throughput
资助者	National Natural Science Foundation of China ; National Key Laboratory Foundation of Science and Technology on Materials under Shock and Impact ; Aeronautical Science Foundation of China ; Shanghai Engineering Research Center of High-Performance Medical Device Materials
DOI	10.1016/j.jmrt.2023.12.111
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] ; National Key Laboratory Foundation of Science and Technology on Materials under Shock and Impact[6142902220301] ; Aeronautical Science Foundation of China[2022Z053092001] ; Shanghai Engineering Research Center of High-Performance Medical Device Materials
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001141184200001
出版者	ELSEVIER
引用统计	被引频次：2[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/321006/183642
专题	中国科学院金属研究所
通讯作者	Qiao, Y. X.; Wang, H.
作者单位	1.Jiangsu Univ Sci & Technol, Sch Mat Sci & Engn, Zhenjiang 212003, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Univ Shanghai Sci & Technol, Interdisciplinary Ctr Addit Mfg ICAM, Sch Mat & Chem, Shanghai 200093, Peoples R China
推荐引用方式 GB/T 7714	Li, Z. Y.,Zhou, G.,Qiao, Y. X.,et al. First-principles investigation on twin-related lattice reorientation in hexagonal metals and alloys[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,2024,28:1834-1840.
APA	Li, Z. Y.,Zhou, G.,Qiao, Y. X.,&Wang, H..(2024).First-principles investigation on twin-related lattice reorientation in hexagonal metals and alloys.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,28,1834-1840.
MLA	Li, Z. Y.,et al."First-principles investigation on twin-related lattice reorientation in hexagonal metals and alloys".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 28(2024):1834-1840.