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Mechanisms of ultralow and anisotropic thermal expansion in cordierite Mg2Al4Si5O18: Insight from phonon behaviors
Li, Yiran1,2; Wang, Jiemin1; Sun, Luchao1; Wang, Jingyang1
Corresponding AuthorWang, Jingyang(jywang@imr.ac.cn)
2018-10-01
Source PublicationJOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN0002-7820
Volume101Issue:10Pages:4708-4718
AbstractMaterials 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.
Keywordmodeling model silicates thermal expansion
Funding OrganizationNational Key R&D Program of China ; Natural Science Foundation of China
DOI10.1111/jace.15708
Indexed BySCI
Language英语
Funding ProjectNational Key R&D Program of China[2017YFB0703201] ; Natural Science Foundation of China[51372252] ; Natural Science Foundation of China[51772302]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Ceramics
WOS IDWOS:000440554000037
PublisherWILEY
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/128970
Collection中国科学院金属研究所
Corresponding AuthorWang, Jingyang
Affiliation1.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
Recommended Citation
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.
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