Material-genome perspective towards tunable thermal expansion of rare-earth di-silicates

doi:10.1016/j.jeurceramsoc.2018.04.021

IMR OpenIR

	Material-genome perspective towards tunable thermal expansion of rare-earth di-silicates
	Luo, Yixiu 1,2; Sun, Luchao 1; Wang, Jiemin 1; Wu, Zhen 1; Lv, Xirui 1,2; 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:3547-3554
摘要	Optimization of thermal expansion coefficient (CTE) mismatch among constituent rare-earth silicate layers is a critical challenge for the optimal multilayer thermal/environmental barrier coating (T/EBC) architecture for SiCf/SiCm CMCs. In this study, thermal expansion properties for beta-, gamma- and delta-RE2Si2O7 polymorphs are investigated via DFT calculations. The interaction between rare-earth (RE) atoms and neighboring bridging oxygen ((OB)) atoms, as well as the structure of [O3Si-(OB)-Si0(3)] pyrosilicate units are the characteristic "gene" that controls the positive or negative contribution from low-frequency vibration patterns to the overall phonon anharmonicity, and eventually determine the significantly different CTE of RE2Si2O7 polymorphs. Inspired by the concept of "genome modification", gamma-(Dy0.15Y0.85)(2)Si2O7 solid solution is designed and synthesized, which shows notable enhancements of CTE as compared with gamma-Y(2)si(2)O(7). Such tunable CTE could presumably be explained by doping-induced localized lattice distortion around [O3Si-O-B-SiO3] pyrosilicate units, leading to switchable magnitude of negative contribution from low-frequency phonons to thermal expansion.
关键词	Rare-earth disilicates Thermal/environmental barrier coating Thermal expansion Phonon anharmonicity Density functional theory
资助者	National Key R&D Program of China ; Natural Science Foundation of China
DOI	10.1016/j.jeurceramsoc.2018.04.021
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:000432768900018
出版者	ELSEVIER SCI LTD
引用统计	被引频次：35[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/321006/128370
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, Shenyang Natl Lab Mat Sci, High Performance Ceram Div, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Luo, Yixiu,Sun, Luchao,Wang, Jiemin,et al. Material-genome perspective towards tunable thermal expansion of rare-earth di-silicates[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2018,38(10):3547-3554.
APA	Luo, Yixiu,Sun, Luchao,Wang, Jiemin,Wu, Zhen,Lv, Xirui,&Wang, Jingyang.(2018).Material-genome perspective towards tunable thermal expansion of rare-earth di-silicates.JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,38(10),3547-3554.
MLA	Luo, Yixiu,et al."Material-genome perspective towards tunable thermal expansion of rare-earth di-silicates".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 38.10(2018):3547-3554.