Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study

doi:10.1016/j.jeurceramsoc.2023.06.052

IMR OpenIR

	Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study
	Liu, Xiangyang 1; Zhang, Peng 1; Huang, Muzhang 1; Han, Yi 1; Xu, Na 2; Li, Yi 1,3; Zhang, Zijian 1; Pan, Wei 1; Wan, Chunlei 1
通讯作者	Xu, Na(naxu@imr.ac.cn) ; Wan, Chunlei(wancl@mail.tsinghua.edu.cn)
	2023-11-01
发表期刊	JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
ISSN	0955-2219
卷号	43 期号:14 页码:6407-6415
摘要	High-entropy materials are considered to be born with lattice distortion, which is still lack of comprehensive investigation in rare earth silicates to date. In this paper, we confirmed the existence of lattice distortions in highentropy rare-earth silicates via experiments and molecular dynamic simulations. The effects of the lattice distortion on the thermophysical properties are elucidated. Simulation results indicate the lattice distortion is present in both cation and anion sublattice, leading to the compressing and stretching of atomic bond as well as fluctuation of atomic bond strength. Accordingly, lattice distortion in the Si and O sublattice is also verified by the Raman spectra. Furthermore, the thermal conductivity of high-entropy rare earth silicates remarkably reduces and exhibits glass-like behavior, which is confirmed by experiments in cooperation with molecular dynamic simulations. Simulation also reveals that the lifetimes and group velocities of vibrational modes are significantly reduced by lattice distortion, which result in the reduction of overall thermal conductivity of highentropy rare-earth silicates.
关键词	High-entropy Rare earth silicates Lattice distortion Thermal conductivity Atomistic simulation
资助者	National Key R amp; D Program of China ; National Natural Science Foundation of China ; National Science and Technology Major Project
DOI	10.1016/j.jeurceramsoc.2023.06.052
收录类别	SCI
语种	英语
资助项目	National Key R amp; D Program of China[2021YFB3702300] ; National Natural Science Foundation of China[52022042] ; National Science and Technology Major Project[J2019-VII-0008-0148]
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
WOS记录号	WOS:001043682800001
出版者	ELSEVIER SCI LTD
引用统计	被引频次：21[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/321006/178820
专题	中国科学院金属研究所
通讯作者	Xu, Na; Wan, Chunlei
作者单位	1.Tsinghua Univ, Sch Mat, State Key Lab New Ceram & Fine Proc, Sci & Engn, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shi Changxu Innovat Ctr Adv Mat, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Beijing Univ Chem Technol, Coll Math & Phys, Beijing 100029, Peoples R China
推荐引用方式 GB/T 7714	Liu, Xiangyang,Zhang, Peng,Huang, Muzhang,et al. Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2023,43(14):6407-6415.
APA	Liu, Xiangyang.,Zhang, Peng.,Huang, Muzhang.,Han, Yi.,Xu, Na.,...&Wan, Chunlei.(2023).Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study.JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,43(14),6407-6415.
MLA	Liu, Xiangyang,et al."Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 43.14(2023):6407-6415.