Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates

IMR OpenIR

	Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates
	Yixiu Luo 1; Luchao Sun 1; Jiemin Wang 1; Tiefeng Du 1; Cui Zhou 1; Jie Zhang 1; Jingyang Wang 1
Source Publication	NATURE COMMUNICATIONS
ISSN	2041-1723
Volume	14 Issue:1
Abstract	A key strategy to design environmental barrier coatings focuses on doping multiple rare-earth principal components into β-type rare-earth disilicates (RE 2 Si 2 O 7 ) to achieve versatile property optimization. However, controlling the phase formation capability of ( n RE xi ) 2 Si 2 O 7 remains a crucial challenge, due to the complex polymorphic phase competitions and evolutions led by different RE 3+ combination. Herein, by fabricating twenty-one model (RE I 0.25 RE II 0.25 RE III 0.25 RE IV 0.25 ) 2 Si 2 O 7 compounds, we find that their formation capability can be evaluated by the ability to accommodate configurational randomness of multiple RE 3+ cations in β-type lattice while preventing the β-to-γ polymorphic transformation. The phase formation and stabilization are controlled by the average RE 3+ radius and the deviations of different RE 3+ combinations. Subsequently, based on high-throughput density-functional-theory calculations, we propose that the configurational entropy of mixing is a reliable descriptor to predict the phase formation of β-type ( n RE xi ) 2 Si 2 O 7 . The results may accelerate the design of ( n RE xi ) 2 Si 2 O 7 materials with tailored compositions and controlled polymorphic phases.
Language	英语
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/177212
Collection	中国科学院金属研究所
Affiliation	1.中国科学院金属研究所 2.中国科学技术大学
Recommended Citation GB/T 7714	Yixiu Luo,Luchao Sun,Jiemin Wang,et al. Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates[J]. NATURE COMMUNICATIONS,14(1).
APA	Yixiu Luo.,Luchao Sun.,Jiemin Wang.,Tiefeng Du.,Cui Zhou.,...&Jingyang Wang.
MLA	Yixiu Luo,et al."Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates".NATURE COMMUNICATIONS 14.1

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