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

doi:10.1111/jace.15708

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	Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors
	Li, YR ; Wang, JM ; Sun, LC ; Wang, JY
刊名	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
	2018-10-01
卷号	101 期号:10 页码:4708-4718
关键词	modeling model silicates thermal expansion
ISSN号	0002-7820
DOI	10.1111/jace.15708
英文摘要	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.
学科主题	Materials Science, Ceramics
语种	英语
WOS记录号	WOS:000440554000037
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79940]
专题	金属研究所_中国科学院金属研究所
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, YR,Wang, JM,Sun, LC,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, YR,Wang, JM,Sun, LC,&Wang, JY.(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, YR,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.