| 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 Author | Wang, Jingyang(jywang@imr.ac.cn) |
| 2018-08-01 | |
| Source Publication | JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
 |
| ISSN | 0955-2219 |
| Volume | 38Issue:10Pages:3539-3546 |
| Abstract | Rare 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. |
| Keyword | Environmental barrier coating Rare earth silicate Thermal conductivity Phonon anharmonicity First-principles calculation |
| Funding Organization | National Key R&D Program of China ; Natural Science Foundation of China |
| DOI | 10.1016/j.jeurceramsoc.2018.04.014 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Key R&D Program of China[2017YFB0703201] ; Natural Science Foundation of China[51402311] ; Natural Science Foundation of China[51772302] |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Ceramics |
| WOS ID | WOS:000432768900017 |
| Publisher | ELSEVIER SCI LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/128071 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Jingyang |
| Affiliation | 1.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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