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

Yixiu Luo, Luchao Sun (), Jiemin Wang, Tiefeng Du, Cui Zhou, Jie Zhang and Jingyang Wang ()
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Yixiu Luo: Institute of Metal Research, Chinese Academy of Sciences
Luchao Sun: Institute of Metal Research, Chinese Academy of Sciences
Jiemin Wang: Institute of Metal Research, Chinese Academy of Sciences
Tiefeng Du: Institute of Metal Research, Chinese Academy of Sciences
Cui Zhou: Institute of Metal Research, Chinese Academy of Sciences
Jie Zhang: Institute of Metal Research, Chinese Academy of Sciences
Jingyang Wang: Institute of Metal Research, Chinese Academy of Sciences

Nature Communications, 2023, vol. 14, issue 1, 1-13

Abstract: Abstract 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.

Date: 2023
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DOI: 10.1038/s41467-023-36947-6

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