Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)

doi:10.1016/j.jeurceramsoc.2018.04.014

IMR OpenIR

	Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)
	Li, Yiran 1,2; Luo, Yixiu 1,3; Tian, Zhilin 1,2; Wang, Jiemin 1; Wang, Jingyang 1
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2018-08-01
发表期刊	JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
ISSN	0955-2219
卷号	38 期号:10 页码:3539-3546
摘要	Rare earth monosilicates RE2SiO5 have been considered as promising environmental barrier coating materials for silicon-based ceramics due to their low thermal conductivity and good high-temperature stability. We herein performed a systematic study of the lattice dynamics for RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu) using first-principles calculations. The loosely bound rare earth atoms provide large Gruneisen parameters and low phonon group velocities, both of which determine the low thermal conductivity. Theoretical exploration predicts an anomalous increase of lattice thermal conductivity with increment of RE atomic number and the mechanism is explained by the stronger atomic bonding and weaker phonon anharmonicity. Although incorporating heavier atoms has long been considered as an effective way to reduce lattice thermal conductivity, this work addresses the importance of bonding heterogeneity and anharmonicity rather than atomic mass variation. This theoretical study suggests an alternative approach towards the design of new thermal insulating materials.
关键词	Environmental barrier coating Rare earth silicate Thermal conductivity Phonon anharmonicity First-principles calculation
资助者	National Key R&D Program of China ; Natural Science Foundation of China
DOI	10.1016/j.jeurceramsoc.2018.04.014
收录类别	SCI
语种	英语
资助项目	National Key R&D Program of China[2017YFB0703201] ; Natural Science Foundation of China[51402311] ; Natural Science Foundation of China[51772302]
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
WOS记录号	WOS:000432768900017
出版者	ELSEVIER SCI LTD
引用统计	被引频次：54[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/321006/128071
专题	中国科学院金属研究所
通讯作者	Wang, Jingyang
作者单位	1.Chinese Acad Sci, Inst Met Res, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Li, Yiran,Luo, Yixiu,Tian, Zhilin,et al. Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2018,38(10):3539-3546.
APA	Li, Yiran,Luo, Yixiu,Tian, Zhilin,Wang, Jiemin,&Wang, Jingyang.(2018).Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu).JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,38(10),3539-3546.
MLA	Li, Yiran,et al."Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 38.10(2018):3539-3546.