| Prediction of chemical short-range order in high-/medium-entropy alloys | |
Cao PY(曹沛宇)1; Wang J(王晶)1 ; Jiang P(姜萍)1; Wang YJ(王云江)1,2; Yuan FP(袁福平)1,2; Wu XL(武晓雷)1,2
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| Corresponding Author | Wu, Xiao-Lei([email protected]) |
| Source Publication | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
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| 2024-01-10 | |
| Volume | 169Pages:115-123 |
| ISSN | 1005-0302 |
| Abstract | 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/ ) |
| Keyword | Short-range order High-entropy alloy Microstructure First-principles calculation Gibbs free energy Local electronic density of states |
| DOI | 10.1016/j.jmst.2023.05.072 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001052884100001 |
| WOS Keyword | MECHANICAL-PROPERTIES ; AFLOW LIBRARY ; MODEL ; THERMODYNAMICS ; CRYSTAL ; VERSION ; GIBBS2 |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| Funding Project | 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] |
| Funding Organization | National Key Re- search and Development Program of the Ministry of Science and Technology of China ; Natural Sci- ence Foundation of China |
| Classification | 一类 |
| Ranking | 1 |
| Contributor | Wu, Xiao-Lei |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/92921 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China |
| Recommended Citation GB/T 7714 | Cao PY,Wang J,Jiang P,et al. Prediction of chemical short-range order in high-/medium-entropy alloys[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2024,169:115-123.Rp_Au:Wu, Xiao-Lei |
| APA | 曹沛宇,王晶,姜萍,王云江,袁福平,&武晓雷.(2024).Prediction of chemical short-range order in high-/medium-entropy alloys.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,169,115-123. |
| MLA | 曹沛宇,et al."Prediction of chemical short-range order in high-/medium-entropy alloys".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 169(2024):115-123. |
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