The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures

doi:10.1016/j.jallcom.2022.168003

IMR OpenIR

	The role of phonon anharmonicity on the structural stability and phonon heat transport of CrFeCoNiCux high-entropy alloys at finite temperatures
	Cheng, Chao 1,2; Ma, Shangyi 1; Wang, Shaoqing 1
通讯作者	Ma, Shangyi(shyma@imr.ac.cn)
	2023-02-15
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	935 页码:13
摘要	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.
关键词	High-entropy alloys Phonon unfolding Anharmonic phonon scattering Structural stability Lattice thermal conductivity
资助者	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
收录类别	SCI
语种	英语
资助项目	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研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000890225400004
出版者	ELSEVIER SCIENCE SA
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/321006/176968
专题	中国科学院金属研究所
通讯作者	Ma, Shangyi
作者单位	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
推荐引用方式 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.