| The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures | |
| Cheng, Chao1,2; Ma, Shangyi1; Wang, Shaoqing1 | |
| Corresponding Author | Ma, Shangyi(shyma@imr.ac.cn) |
| 2023-02-15 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 935Pages:13 |
| Abstract | Chemical disorder and lattice distortion make high-entropy alloys (HEAs) promising to become a new generation of thermoelectric materials. However, the large parameter space of HEAs makes it still a great challenge to study their anharmonic unfolded phonon properties, and the role of anharmonicity in their structural stability and phonon heat transport is still unclear. Here we provide a new scheme to achieve a breakthrough in obtaining the unfolded anharmonic phonon properties from the dynamic trajectories. Through careful analysis of the unfolded phonon dispersions, we found that CrFeCoNiCu HEA has a special anharmonic phonon scattering distribution, which makes the contribution of short-wavelength and long -wavelength phonons to lattice thermal conductivity significantly different. In addition, we have developed a model for estimating the formation energy of HEAs based on the formation energy of binary alloy from first -principles calculation. Our results also show that anharmonic phonon scattering plays an important role in the stability of CrFeCoNiCux HEAs solid-solution phase, which also complements the dynamic mechanism of the formation and stability of dual-FCC phase. CrFeCoNiCu HEA has very low lattice thermal conductivity even at extremely low temperatures. The contribution of long-wavelength phonons to lattice thermal conductivity is more than ten times that of short-wavelength phonons, and they are the main contributors of phonon heat transport of CrFeCoNiCu HEA. This study makes it possible to study the unfolded phonon properties of HEAs at finite temperature and provides important theoretical support and information for the stability of solid-solution structure and phonon engineering for HEAs.(c) 2022 Published by Elsevier B.V. |
| Keyword | High-entropy alloys Phonon unfolding Anharmonic phonon scattering Structural stability Lattice thermal conductivity |
| Funding Organization | SYNL Basic Frontier and Technological Innovation Research Project ; National Key Research and Development Program of China ; CAS Frontier Science Research Project |
| DOI | 10.1016/j.jallcom.2022.168003 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | SYNL Basic Frontier and Technological Innovation Research Project ; National Key Research and Development Program of China ; CAS Frontier Science Research Project ; [L2019R10] ; [2016YFB0701302] ; [QYZDJSSW-JSC015] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000890225400004 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/176965 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Ma, Shangyi |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China |
| Recommended Citation GB/T 7714 | Cheng, Chao,Ma, Shangyi,Wang, Shaoqing. The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2023,935:13. |
| APA | Cheng, Chao,Ma, Shangyi,&Wang, Shaoqing.(2023).The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures.JOURNAL OF ALLOYS AND COMPOUNDS,935,13. |
| MLA | Cheng, Chao,et al."The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures".JOURNAL OF ALLOYS AND COMPOUNDS 935(2023):13. |
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