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

Author

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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
    University of Science and Technology of China)

  • Jie Zhang

    (Institute of Metal Research, Chinese Academy of Sciences)

  • Jingyang Wang

    (Institute of Metal Research, Chinese Academy of Sciences)

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.

Suggested Citation

  • Yixiu Luo & Luchao Sun & Jiemin Wang & Tiefeng Du & Cui Zhou & Jie Zhang & Jingyang Wang, 2023. "Phase formation capability and compositional design of β-phase multiple rare-earth principal component disilicates," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-36947-6
    DOI: 10.1038/s41467-023-36947-6
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    References listed on IDEAS

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