| Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations | |
| Chen, Shu-Ming1,2; Ma, Ze-Jun3; Qiu, Shi4; Zhang, Lian-Ji5; Zhang, Shang-Zhou6; Yang, Rui1; Hu, Qing-Miao1 | |
| Corresponding Author | Hu, Qing-Miao(qmhu@imr.ac.cn) |
| 2022-02-15 | |
| Source Publication | ACTA MATERIALIA
 |
| ISSN | 1359-6454 |
| Volume | 225Pages:16 |
| Abstract | Phase decomposition influences significantly the mechanical properties of high entropy alloys (HEAs). Prediction of the phase decomposition of HEA is greatly hindered by the hyper-dimensional composition space of the alloys. In the present work, we propose to represent the HEAs as various pseudo-binary alloys of which the temperature dependent free energies as functions of compositions may be readily calculated by using first-principles methods in combination with thermodynamic models. With the calculated free energies, the phase diagrams of the pseudo-binary alloys may be constructed and the phase decomposition can be predicted. This procedure is applied to Hf-Nb-Ta-Ti-Zr alloy with body-centered cubic (BCC) structure. We predict that the equiatomic HfNbTaTiZr HEA suffers from phase decomposition below critical temperature of 1298 K. The HEA decomposes most favorably to BCC NbTa-rich and HfZrrich phases. The BCC HfZr-rich phase transfers to a hexagonal close-packed structure (HCP) phase at low temperature. The predicted compositions of the decomposed phases are in good agreement with experiment and Thermal-Calc modeling. Furthermore, the effect of the phase decomposition on the strength of the HEA is evaluated by considering the solid-solution and precipitation strengthening mechanisms. The precipitation strengthening effect is stronger than the solid-solution strengthening at the low annealing temperature but becomes weaker at high annealing temperature. (c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| Keyword | Phase decomposition High entropy alloy First-principles calculations Thermodynamic modeling Strengthening |
| Funding Organization | Natural Science Foun-dation of China ; National Science and Technology Major Project |
| DOI | 10.1016/j.actamat.2021.117582 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Natural Science Foun-dation of China[91860107] ; Natural Science Foun-dation of China[52071315] ; National Science and Technology Major Project[J2019-VI-0012-0126] |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000793150200006 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/173987 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Hu, Qing-Miao |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.South China Univ Technol, Sch Comp Sci & Engn, Guangzhou 510006, Peoples R China 4.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China 5.Zhengzhou Univ, Div Mat Sci & Engn, Zhengzhou 450000, Peoples R China 6.Yantai Univ, Inst Adv Studies Precis Mat, Yantai 264005, Peoples R China |
| Recommended Citation GB/T 7714 | Chen, Shu-Ming,Ma, Ze-Jun,Qiu, Shi,et al. Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations[J]. ACTA MATERIALIA,2022,225:16. |
| APA | Chen, Shu-Ming.,Ma, Ze-Jun.,Qiu, Shi.,Zhang, Lian-Ji.,Zhang, Shang-Zhou.,...&Hu, Qing-Miao.(2022).Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations.ACTA MATERIALIA,225,16. |
| MLA | Chen, Shu-Ming,et al."Phase decomposition and strengthening in HfNbTaTiZr high entropy alloy from first-principles calculations".ACTA MATERIALIA 225(2022):16. |
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