Prediction of chemical short-range order in high-/medium-entropy alloys

doi:10.1016/j.jmst.2023.05.072

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Prediction of chemical short-range order in high-/medium-entropy alloys
	Cao, Pei-Yu 2; Wang, Jing 2; Jiang, Ping 2; Wang, Yun-Jiang 1,2; Yuan, Fu-Ping 1,2; Wu, Xiao-Lei 1,2
刊名	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
	2024-01-10
卷号	169 页码:115-123
关键词	Short-range order High-entropy alloy Microstructure First-principles calculation Gibbs free energy Local electronic density of states
ISSN号	1005-0302
DOI	10.1016/j.jmst.2023.05.072
通讯作者	Wu, Xiao-Lei(xlwu@imech.ac.cn)
英文摘要	Chemical short-range orders (CSROs), as the built-in sub-nanoscale entities in a high-/medium-entropy alloy (H/MEA), have aroused an ever-increasing interest. With multi-principal elements in an H/MEA to form a complex concentrated solution, a variety of sub-systems of species exist to induce the metastable ordered compounds as candidates for ultimate CSROs. The issues remain pending on the origin of CSROs as to how to judge if CSRO will form in an H/MEA and particularly, what kind of CSROs would be stably produced if there were multiple possibilities. Here, the first-principles method, along with the proposed local formation energy calculation in allusion to the atomic-scale chemical heterogeneities, is used to predict the CSRO formation based on the mechanical stability, thermodynamic formation energy, and electronic characteristics. The simulations are detailed in an equiatomic ternary VCoNi MEA with three kinds of potential compounds, i.e., L1 1 , L1 2 , and B2 , in the face-centered cubic matrix. It turns out that L1 1 is stable but hard to grow up so as to become the final CSRO. L1 1 is further predicted as CSROs in CrCoNi, but unable to form in FeCoNi and CrMnFeCoNi alloys. These predictions are consistent with the experimental observations. Our findings shed light on understanding the formation of CSROs. This method is applicable to other H/MEAs to design and tailor CSROs by tuning chemical species/contents and thermal processing for high performance. & COPY; 2023 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )
资助项目	National Key Re- search and Development Program of the Ministry of Science and Technology of China[11988102] ; Natural Sci- ence Foundation of China[11972350] ; [2019YFA0209902]
WOS关键词	MECHANICAL-PROPERTIES ; AFLOW LIBRARY ; MODEL ; THERMODYNAMICS ; CRYSTAL ; VERSION ; GIBBS2
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
WOS记录号	WOS:001052884100001
资助机构	National Key Re- search and Development Program of the Ministry of Science and Technology of China ; Natural Sci- ence Foundation of China
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/92920]
专题	力学研究所_非线性力学国家重点实验室
通讯作者	Wu, Xiao-Lei
作者单位	1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Cao, Pei-Yu,Wang, Jing,Jiang, Ping,et al. Prediction of chemical short-range order in high-/medium-entropy alloys[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2024,169:115-123.
APA	Cao, Pei-Yu,Wang, Jing,Jiang, Ping,Wang, Yun-Jiang,Yuan, Fu-Ping,&Wu, Xiao-Lei.(2024).Prediction of chemical short-range order in high-/medium-entropy alloys.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,169,115-123.
MLA	Cao, Pei-Yu,et al."Prediction of chemical short-range order in high-/medium-entropy alloys".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 169(2024):115-123.