Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study

doi:10.1088/1361-651X/ad04f3

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	Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study
	Shuang, Siyao; Liang, Yanxiang; Zhang, Xie; Yuan FP(袁福平); Kang, Guozheng; Zhang, Xu
通讯作者	Zhang, Xu(xzhang@swjtu.edu.cn)
发表期刊	MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
	2023-12-01
卷号	31 期号:8 页码:13
ISSN	0965-0393
摘要	High-entropy alloys (HEAs), composed of multiple constituent elements with concentrations ranging from 5% to 35%, have been considered ideal solid solution of multi-principal elements. However, recent experimental and computational studies have demonstrated that complex enthalpic interactions among constituents lead to a wide variety of local chemical ordering (LCO) at lower temperatures. HEAs containing Cu typically decompose by forming of Cu-rich phases during annealing, thus affecting mechanical properties. In this study, CuNiCoFe HEA was chosen as a model with a tendency for Cu segregation at low temperatures. The formation of LCO and its impact on the deformation behaviors in the single-crystalline CuNiCoFe HEA were studied via molecular dynamics simulations. Our results demonstrate that CuNiCoFe HEA decomposes by Cu clustering, in agreement with prior experimental and computational studies, owing to insufficient configuration entropy to compete against the mixing enthalpy at lower temperatures. A softening in ultimate stress in the LCO models was observed compared to the random solid solution models. The softening is due to the lower unstable stacking fault energy, which determines the nucleation event of dislocations, thereby rationalizing the dislocation nucleation in the Cu-rich regions and the softening of the overall ultimate strength in the LCO models. Additionally, the inhomogeneous FCC-BCC transformation is closely associated with concentration inhomogeneity. CuNiCoFe HEA with LCO can be regarded as composites, consisting of clusters with different properties. Consequently, concentration inhomogeneity induced by LCO profoundly impacts the mechanical properties and deformation behaviors of the HEA. This study provides insights into the effect of LCO on the mechanical properties of CuNiCoFe HEAs, which is crucial for developing HEAs with tailored properties for specific applications.
关键词	high-entropy alloy local chemical order concentration inhomogeneity softening effect plasticity
DOI	10.1088/1361-651X/ad04f3
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001090686000001
关键词[WOS]	SHORT-RANGE ORDER ; BEHAVIOR ; STRAIN ; CU ; DECOMPOSITION ; CRMNFECONI
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
资助项目	This work was supported by the National Natural Science Foundation of China (Grant Nos. 11872321 and 12192214).[11872321] ; This work was supported by the National Natural Science Foundation of China (Grant Nos. 11872321 and 12192214).[12192214] ; National Natural Science Foundation of China
项目资助者	This work was supported by the National Natural Science Foundation of China (Grant Nos. 11872321 and 12192214). ; National Natural Science Foundation of China
论文分区	Q3
力学所作者排名	3+
RpAuthor	Zhang, Xu
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/93289
专题	非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Shuang, Siyao,Liang, Yanxiang,Zhang, Xie,et al. Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2023,31,8,:13.
APA	Shuang, Siyao,Liang, Yanxiang,Zhang, Xie,袁福平,Kang, Guozheng,&Zhang, Xu.(2023).Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,31(8),13.
MLA	Shuang, Siyao,et al."Impact of local chemical ordering on deformation mechanisms in single-crystalline CuNiCoFe high-entropy alloys: a molecular dynamics study".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 31.8(2023):13.

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