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

Yixiu Luo1*, Luchao Sun1, Jiemin Wang1, Tiefeng Du1, Cui Zhou1,2, Jie Zhang1, Jingyang Wang1

1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China

* Corresponding authors emails: yxluo13s@imr.ac.cn
DOI10.24435/materialscloud:7e-ar [version v2]

Publication date: Jan 30, 2023

How to cite this record

Yixiu Luo, Luchao Sun, Jiemin Wang, Tiefeng Du, Cui Zhou, Jie Zhang, Jingyang Wang, Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates, Materials Cloud Archive 2023.19 (2023), doi: 10.24435/materialscloud:7e-ar.

Description

A key strategy to design environmental barrier coatings focuses on doping multiple rare-earth principal components into β-type rare-earth disilicates (RE2Si2O7) to achieve versatile property optimization. However, controlling the phase formation capability of (nRExi)2Si2O7 remains a crucial challenge, due to the complex polymorphic phase competitions and evolutions led by different RE3+ combination. Herein, by fabricating twenty-one model (REI0.25REII0.25REIII0.25REIV0.25)2Si2O7 compounds, we find that their formation capability can be evaluated by the ability to accommodate configurational randomness of multiple RE3+ cations in β-type lattice while preventing the β-to-γ polymorphic transformation. The phase formation and stabilization are controlled by the average RE3+ radius and the deviations of different RE3+ 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 (nRExi)2Si2O7. The results may accelerate the design of (nRExi)2Si2O7 materials with tailored compositions and controlled polymorphic phases.

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External references

Journal reference (Submitted paper in which the source data is discussed (Unpublished yet))
Yixiu Luo, Luchao Sun, Jiemin Wang, Tiefeng Du, Cui Zhou, Jie Zhang, Jingyang Wang, Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates, Submitted to Nature Communications

Keywords

High-entropy ceramics Phase formation Rare-earth disilicate Environmental barrier coating Density-functional theory Experimental

Version history:

2023.19 (version v2) [This version] Jan 30, 2023 DOI10.24435/materialscloud:7e-ar
2022.164 (version v1) Dec 06, 2022 DOI10.24435/materialscloud:xt-aa