An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys
文献类型：期刊论文
| 作者 | Sun, Haoran1,2; Ding, Zhigang2; Sun, Hao1,2; Zhou, Junjun2; Ren, Ji-Chang2; Hu, Qingmiao3; Liu, Wei1,2 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2024-03-10 |
| 卷号 | 175页码:204-211 |
| 关键词 | Multi-principal element alloys Stacking fault energy Density functional theory High-throughput calculation |
| ISSN号 | 1005-0302 |
| DOI | 10.1016/j.jmst.2023.07.050 |
| 通讯作者 | Liu, Wei(weiliu@ciac.ac.cn) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:001078811600001 |
| 出版者 | JOURNAL MATER SCI TECHNOL |
| 资助机构 | 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 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/179421]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Liu, Wei |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Rare Earth Resource Utilizat, Changchun Inst Appl Chem, Changchun 130022, Peoples R China 2.Nanjing Univ Sci & Technol, Sch Mat Sci & Engn, Nanjing 210094, 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. |
入库方式： OAI收割
来源：金属研究所
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