Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors

doi:10.1111/jace.15708

IMR OpenIR

	Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors
	Li, Yiran 1,2; Wang, Jiemin 1; Sun, Luchao 1; Wang, Jingyang 1
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2018-10-01
发表期刊	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN	0002-7820
卷号	101 期号:10 页码:4708-4718
摘要	Materials with negative or ultralow thermal expansion are of crucial importance for technological applications since they make it possible to tailor the coefficient of thermal expansion (CTE) of composite to a specific positive, negative or even zero value. In this work, first-principle calculations were performed to investigate the thermal expansion behavior in cordierite Mg2Al4Si5O18, which is a representative silicate widely used in the ceramic industry and of promising application due to its ultralow CTE and good thermal shock resistance. According to the quasi-harmonic approximation and the Gruneisen theory, temperature dependences of linear CTEs along a, b, and c directions were predicted. The transverse acoustic modes and low-energy optic modes are identified to take the most of the responsibility for the negative CTE, especially at low temperatures while the high-energy optic modes contribute positively to the thermal expansion, leading to increasing CTE at higher temperatures. The ultralow linear CTEs result from the weighted average of all the modal contributions with negative or positive Gruneisen parameters. In addition, the anisotropy of thermal expansion originates from its layered crystal structure containing rigid tetrahedron rings in a-b plane staking along c direction. This work provides an insight into the mechanism of ultralow and anisotropic thermal expansion in Mg2Al4Si5O18 and further enriches the scope of material design for use in applications needing to control thermal expansion.
关键词	modeling model silicates thermal expansion
资助者	National Key R&D Program of China ; Natural Science Foundation of China
DOI	10.1111/jace.15708
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[51372252] ; Natural Science Foundation of China[51772302]
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
WOS记录号	WOS:000440554000037
出版者	WILEY
引用统计	被引频次：9[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/321006/128970
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, Shenyang Natl Lab Mat Sci, Inst Met Res, High Performance Ceram Div, Shenyang, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Beijing, Peoples R China
推荐引用方式 GB/T 7714	Li, Yiran,Wang, Jiemin,Sun, Luchao,et al. Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2018,101(10):4708-4718.
APA	Li, Yiran,Wang, Jiemin,Sun, Luchao,&Wang, Jingyang.(2018).Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,101(10),4708-4718.
MLA	Li, Yiran,et al."Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 101.10(2018):4708-4718.