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Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)
Li, Yiran1,2; Luo, Yixiu1,3; Tian, Zhilin1,2; Wang, Jiemin1; Wang, Jingyang1
Corresponding AuthorWang, Jingyang(jywang@imr.ac.cn)
2018-08-01
Source PublicationJOURNAL OF THE EUROPEAN CERAMIC SOCIETY
ISSN0955-2219
Volume38Issue:10Pages:3539-3546
AbstractRare earth monosilicates RE2SiO5 have been considered as promising environmental barrier coating materials for silicon-based ceramics due to their low thermal conductivity and good high-temperature stability. We herein performed a systematic study of the lattice dynamics for RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu) using first-principles calculations. The loosely bound rare earth atoms provide large Gruneisen parameters and low phonon group velocities, both of which determine the low thermal conductivity. Theoretical exploration predicts an anomalous increase of lattice thermal conductivity with increment of RE atomic number and the mechanism is explained by the stronger atomic bonding and weaker phonon anharmonicity. Although incorporating heavier atoms has long been considered as an effective way to reduce lattice thermal conductivity, this work addresses the importance of bonding heterogeneity and anharmonicity rather than atomic mass variation. This theoretical study suggests an alternative approach towards the design of new thermal insulating materials.
KeywordEnvironmental barrier coating Rare earth silicate Thermal conductivity Phonon anharmonicity First-principles calculation
Funding OrganizationNational Key R&D Program of China ; Natural Science Foundation of China
DOI10.1016/j.jeurceramsoc.2018.04.014
Indexed BySCI
Language英语
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:000432768900017
PublisherELSEVIER SCI LTD
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/128071
Collection中国科学院金属研究所
Corresponding AuthorWang, Jingyang
Affiliation1.Chinese Acad Sci, Inst Met Res, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
Recommended Citation
GB/T 7714
Li, Yiran,Luo, Yixiu,Tian, Zhilin,et al. Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2018,38(10):3539-3546.
APA Li, Yiran,Luo, Yixiu,Tian, Zhilin,Wang, Jiemin,&Wang, Jingyang.(2018).Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu).JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,38(10),3539-3546.
MLA Li, Yiran,et al."Theoretical exploration of the abnormal trend in lattice thermal conductivity for monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 38.10(2018):3539-3546.
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