Publication date: Jan 30, 2023
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.
No Explore or Discover sections associated with this archive record.
|3.0 MiB||Source data for all the figure in the paper and Supplementary material, in Excel files.|
|2.2 KiB||README.txt describing the contents of each file inside the .zip file|
|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|