Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations

doi:10.1016/j.commatsci.2023.112538

IMECH-IR > 非线性力学国家重点实验室

	Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations
	Xie, Lu; Wu, Guangda; Liaw, Peter K.; Wang, Wenrui; Li, Dongyue; Peng Q(彭庆); Zhang, Jie; Zhang, Yong
通讯作者	Xie, Lu(xielu@ustb.edu.cn) ; Zhang, Yong(drzhangy@ustb.edu.cn)
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
	2024-01-05
卷号	231 页码:12
ISSN	0927-0256
摘要	Material properties are substantially affected by the process during fabrication. To what extent for high-entropy alloys (HEAs), however, is still an open question. Herein, we investigated the effect of a temperature gradient on the solidification of a CoCrFeNi HEA using molecular dynamic simulations. The nucleation and crystal growth under gradient temperatures significantly differ from those under homogeneous temperatures. The HEA solidified by a temperature gradient forms a single and uniform face-centered cubic (FCC) crystalline phase, and the residual stresses in the solidified tissue are optimized. During the homogeneous solidification process, in addition to the FCC phase, the hexagonal close-packed (HCP) phase and a small amount of body-centered cubic (BCC) phase were also formed. When the temperature gradient is 100 K, the stress distribution in the solidification microstructure is relatively low. Increasing the temperature gradient can enhance the crystallinity of the solidification microstructure. While, an increase in cooling rate will lead to a reduction in the crystallinity of the solidification microstructure and an increase in internal stresses within the solidification microstructure. A slight short-range order (SRO) phenomenon present in both solidified structures. Our atomistic insights might be helpful in the fundamental understanding and material design of HEAs.
关键词	High-entropy alloy Temperature gradient Stress distribution Cooling rate
DOI	10.1016/j.commatsci.2023.112538
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:001096556500001
关键词[WOS]	PHASE-FIELD SIMULATION ; FREE DENDRITE GROWTH ; COOLING RATE ; NUCLEATION ; MICROSTRUCTURE ; EVOLUTION ; BEHAVIOR ; CRYSTAL ; DESIGN ; BINARY
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
资助项目	National Key R & D Program of China[2020YFA0405700] ; National Natural Science Foundation of China[12272378] ; National Natural Science Foundation of China[52101189] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001]
项目资助者	National Key R & D Program of China ; National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences
论文分区	Q3
力学所作者排名	3+
RpAuthor	Xie, Lu ; Zhang, Yong
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/93359
专题	非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Xie, Lu,Wu, Guangda,Liaw, Peter K.,et al. Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations[J]. COMPUTATIONAL MATERIALS SCIENCE,2024,231:12.
APA	Xie, Lu.,Wu, Guangda.,Liaw, Peter K..,Wang, Wenrui.,Li, Dongyue.,...&Zhang, Yong.(2024).Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations.COMPUTATIONAL MATERIALS SCIENCE,231,12.
MLA	Xie, Lu,et al."Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations".COMPUTATIONAL MATERIALS SCIENCE 231(2024):12.