First-principles design of high strength refractory high-entropy alloys

doi:10.1016/j.jmrt.2024.02.064

IMR OpenIR

	First-principles design of high strength refractory high-entropy alloys
	Liu, Pengjing 1; Zhang, Hualei 1,2; Hu, Qingmiao 3; Ding, Xiangdong 1; Sun, Jun 1
通讯作者	Zhang, Hualei(hualei@xjtu.edu.cn)
	2024-03-01
发表期刊	JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
ISSN	2238-7854
卷号	29 页码:3420-3436
摘要	Valence electron concentration (VEC) is widely accepted as an effective guideline for designing the mechanical properties of Ti-containing refractory high-entropy alloys (RHEAs). In the present work, a series of Ti-Zr-Nb-Ta and Ti-Zr-Nb-Mo RHEAs with body-centered-cubic (bcc) structure are carefully designed by tailoring their VEC through changing the alloying composition. The elastic properties and mechanical properties are systematically calculated by using a first-principles method. Comparison with available experimental data demonstrates that the employed approach accurately describes the VEC dependence of the elastic and mechanical properties of RHEAs. In general, the elastic stability, elastic properties, ideal shear strength, Vickers hardness, and yield strength increase, whereas Zener anisotropy decreases with increasing VEC. Among all the considered RHEAs, the most isotropic RHEA Ti30Zr30Nb20Mo20 has the best strength-ductility trade-off. Mo has a stronger solid solution strengthening effect than Ta. The higher strength associates with larger lattice distortion induced by increasing VEC. Both elastic stability and mechanical properties are related to the electronic density of states of the alloys. The present work sheds deep insight into the design of high-performance RHEAs through tailoring the VEC.
关键词	Multi -principal element alloys Solid solution strengthening Hardness and strength Elastic properties Anisotropy Ab initio calculations
资助者	National Natural Science Foundation of China ; Opening Project of Key Laboratory of Shaanxi Province for Craniofacial Precision Medicine Research ; National Key Research and Development Program of China ; The 111 project 2.0
DOI	10.1016/j.jmrt.2024.02.064
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51871175] ; Opening Project of Key Laboratory of Shaanxi Province for Craniofacial Precision Medicine Research[2021LHM-KFKT005] ; National Key Research and Development Program of China[2022YFB3505301] ; The 111 project 2.0[BP0618008]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001199468100001
出版者	ELSEVIER
引用统计	被引频次：9[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/321006/185688
专题	中国科学院金属研究所
通讯作者	Zhang, Hualei
作者单位	1.Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China 2.Xi An Jiao Tong Univ, Coll Stomatol, Key Lab Shaanxi Prov Craniofacial Precis Med Res, Xian 710049, Peoples R China 3.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, Pengjing,Zhang, Hualei,Hu, Qingmiao,et al. First-principles design of high strength refractory high-entropy alloys[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,2024,29:3420-3436.
APA	Liu, Pengjing,Zhang, Hualei,Hu, Qingmiao,Ding, Xiangdong,&Sun, Jun.(2024).First-principles design of high strength refractory high-entropy alloys.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,29,3420-3436.
MLA	Liu, Pengjing,et al."First-principles design of high strength refractory high-entropy alloys".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 29(2024):3420-3436.