A deep insight into the mechanical properties of Mg-Sc alloys through DFT

doi:10.1016/j.commatsci.2023.112495

IMR OpenIR

	A deep insight into the mechanical properties of Mg-Sc alloys through DFT
	Zhao, Wenbin 1,2; Zhao, Yi 1; Tian, Xiaohua 3; Tan, Changlong 1; Zhang, Kun 4
通讯作者	Tan, Changlong(changlongtan@hrbust.edu.cn) ; Zhang, Kun(kzhang@imr.ac.cn)
	2023-10-25
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	230 页码:6
摘要	Mg-Sc alloy is the lightest shape-memory alloy (SMA) discovered so far, offering a new material platform for lightweight SMAs. The main challenge for this system is to reveal its micro-mechanism and tune its performance for practical applications. In this work, we conducted the first-principles calculations to investigate the mechanical properties of Mg-Sc alloys. The effect of Sc content on the martensitic transformation behavior by combining dynamical stability, phonon dispersion and Fermi surfaces analyses were examined. We found that the Sc content should be neither below 15.625 at.% nor above 21.875 at.% to ensure the electronic structure and lattice dynamics stability. The effects of Sc content and rare-earth elements doping on the hardness of Mg-Sc alloys were also explored. We demonstrated that Gd doping can enhance the hardness of Mg-Sc alloys due to the strong interatomic interactions. Our results provide a solid basis for designing high-hardness Mg-Sc-based lightweight SMAs.
关键词	Lightweight shape memory alloy Martensitic transformation Rare earth elements Mechanical properties Mg-Sc alloy
资助者	National Natural Science Foundation of China ; Heilongjiang Postdoctoral Foundation ; Fundamental Research Foundation for Universities of Heilongjiang Province ; Heilongjiang Provincial Natural Science Foundation of China
DOI	10.1016/j.commatsci.2023.112495
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[52001101] ; National Natural Science Foundation of China[51971085] ; National Natural Science Foundation of China[52271172] ; Heilongjiang Postdoctoral Foundation[LBH-Z22192] ; Fundamental Research Foundation for Universities of Heilongjiang Province[2022-KYYWF-0132] ; Heilongjiang Provincial Natural Science Foundation of China[YQ2022112]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:001074390600001
出版者	ELSEVIER
引用统计	被引频次：3[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/321006/179266
专题	中国科学院金属研究所
通讯作者	Tan, Changlong; Zhang, Kun
作者单位	1.Harbin Univ Sci & Technol, Sch Mat Sci & Chem Engn, Harbin 150080, Peoples R China 2.Harbin Univ Sci & Technol, Sch Mech & Power Engn, Harbin 150080, Peoples R China 3.Harbin Univ Sci & Technol, Sch Elect & Elect Engn, Harbin 150080, Peoples R China 4.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Wenbin,Zhao, Yi,Tian, Xiaohua,et al. A deep insight into the mechanical properties of Mg-Sc alloys through DFT[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,230:6.
APA	Zhao, Wenbin,Zhao, Yi,Tian, Xiaohua,Tan, Changlong,&Zhang, Kun.(2023).A deep insight into the mechanical properties of Mg-Sc alloys through DFT.COMPUTATIONAL MATERIALS SCIENCE,230,6.
MLA	Zhao, Wenbin,et al."A deep insight into the mechanical properties of Mg-Sc alloys through DFT".COMPUTATIONAL MATERIALS SCIENCE 230(2023):6.