Theoretical investigation of phonon contributions to thermal expansion coefficients for rare earth monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)

doi:10.1016/j.jeurceramsoc.2019.09.042

IMR OpenIR

	Theoretical investigation of phonon contributions to thermal expansion coefficients for rare earth monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)
	Li, Yiran 1,2; Wang, Jiemin 1; Wang, Jingyang 1
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2020-07-01
发表期刊	JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
ISSN	0955-2219
卷号	40 期号:7 页码:2658-2666
摘要	Owing to the superior chemical and thermal compatibility with silicon-based ceramics, rare earth (RE) monosilicates RE2SiO5 are promising as environmental barrier coating materials for the applications in high-temperatures aero-engines. Herein, thermal expansion and phonon characteristics of RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu) were investigated by first-principles calculations. The thermal expansion coefficients were predicted as a function of temperature and ranged from 8.87 to 7.72 x 10(-6)/K at 1600 K for the studied RE2SiO5. The isolated RE and O5 atoms determine the thermal expansion behaviours of RE2SiO5 especially at low phonon frequencies; while the [SiO4] tetrahedrons contribute positively, but less significantly to the thermal expansion. The balance between negative contribution from distortion of RE polyhedrons and positive contribution from stretching of RE-O bonds is identified as the key to tune the thermal expansion coefficient of RE silicates.
关键词	Rare earth silicate First-principles calculation Lattice dynamics Thermal expansion Environmental barrier coating
资助者	National Science and Technology Major Project ; National Key R&D Program of China ; Natural Science Foundation of China ; CAS International Cooperation Key Program
DOI	10.1016/j.jeurceramsoc.2019.09.042
收录类别	SCI
语种	英语
资助项目	National Science and Technology Major Project[2017-VI-0020-0093] ; National Key R&D Program of China[2017YFB0703201] ; Natural Science Foundation of China[51772302] ; CAS International Cooperation Key Program[174321KYSB20180008]
WOS研究方向	Materials Science
WOS类目	Materials Science, Ceramics
WOS记录号	WOS:000523618300019
出版者	ELSEVIER SCI LTD
引用统计	被引频次：32[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/138134
专题	中国科学院金属研究所
通讯作者	Wang, Jingyang
作者单位	1.Chinese Acad Sci, Inst Met Res, Adv Ceram & Composites Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Li, Yiran,Wang, Jiemin,Wang, Jingyang. Theoretical investigation of phonon contributions to thermal expansion coefficients for rare earth monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)[J]. JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,2020,40(7):2658-2666.
APA	Li, Yiran,Wang, Jiemin,&Wang, Jingyang.(2020).Theoretical investigation of phonon contributions to thermal expansion coefficients for rare earth monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu).JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,40(7),2658-2666.
MLA	Li, Yiran,et al."Theoretical investigation of phonon contributions to thermal expansion coefficients for rare earth monosilicates RE2SiO5 (RE = Dy, Ho, Er, Tm, Yb and Lu)".JOURNAL OF THE EUROPEAN CERAMIC SOCIETY 40.7(2020):2658-2666.