Material-genome perspective towards tunable thermal expansion of rare-earth di-silicates
Luo, Yixiu1,2; Sun, Luchao1; Wang, Jiemin1; Wu, Zhen1; Lv, Xirui1,2; Wang, Jingyang1
Corresponding AuthorWang, Jingyang(
AbstractOptimization 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.
KeywordRare-earth disilicates Thermal/environmental barrier coating Thermal expansion Phonon anharmonicity Density functional theory
Funding OrganizationNational Key R&D Program of China ; Natural Science Foundation of China
Indexed BySCI
Funding ProjectNational Key R&D Program of China[2017YFB0703201] ; Natural Science Foundation of China[51402311] ; Natural Science Foundation of China[51772302]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Ceramics
WOS IDWOS:000432768900018
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Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorWang, Jingyang
Affiliation1.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
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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.
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