An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys

doi:10.1016/j.jmst.2023.07.050

IMR OpenIR

	An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys
	Sun, Haoran 1,2; Ding, Zhigang 1; Sun, Hao 1,2; Zhou, Junjun 1; Ren, Ji-Chang 1; Hu, Qingmiao 3; Liu, Wei 1,2
通讯作者	Liu, Wei(weiliu@ciac.ac.cn)
	2024-03-10
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	175 页码:204-211
摘要	We present the High-Throughput Computing and Statistical Analysis (HCSA) scheme, which efficiently and accurately predicts the stacking fault energies (SFEs) of multi-principal element alloys (MPEAs). Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells, resulting in superior accuracy compared to traditional density functional theory (DFT) calculations. To validate our scheme, we applied it to NiFe and Ni 10 Co 60 Cr 25 W 5 alloys, achieving an SFE error of only 11%, in contrast to the 45% error obtained from traditional DFT calculations for NiFe. We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data. Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.(c) 2023 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Multi-principal element alloys Stacking fault energy Density functional theory High-throughput calculation
资助者	National Natural Science Foundation of China ; Natural Science Foundation of Jiangsu Province ; Sino-German Mobility Program of the Sino-German Center for Research Promotion ; Fundamental Research Funds for the Central Universities
DOI	10.1016/j.jmst.2023.07.050
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[22173047] ; National Natural Science Foundation of China[51931003] ; Natural Science Foundation of Jiangsu Province[BK20211198] ; Sino-German Mobility Program of the Sino-German Center for Research Promotion[M -0147] ; Fundamental Research Funds for the Central Universities[30920041116] ; Fundamental Research Funds for the Central Universities[30919011254] ; Fundamental Research Funds for the Central Universities[30919011405]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001078811600001
出版者	JOURNAL MATER SCI TECHNOL
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/321006/179422
专题	中国科学院金属研究所
通讯作者	Liu, Wei
作者单位	1.Nanjing Univ Sci & Technol, Sch Mat Sci & Engn, Nanjing 210094, Peoples R China 2.Chinese Acad Sci, State Key Lab Rare Earth Resource Utilizat, Changchun Inst Appl Chem, Changchun 130022, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Sun, Haoran,Ding, Zhigang,Sun, Hao,et al. An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2024,175:204-211.
APA	Sun, Haoran.,Ding, Zhigang.,Sun, Hao.,Zhou, Junjun.,Ren, Ji-Chang.,...&Liu, Wei.(2024).An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,175,204-211.
MLA	Sun, Haoran,et al."An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 175(2024):204-211.