2026-05-17T16:49:39Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1572 2022-12-06T12:08:42Z openaire_data community-mcarchive

Luo, Yixiu Luo, Yixiu Sun, Luchao Wang, Jiemin Du, Tiefeng Zhou, Cui Zhang, Jie Wang, Jingyang 2022-12-06 A key strategy to design environmental barrier coatings has been focused 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 novel (nRExi)2Si2O7 materials with tailored compositions and controlled polymorphic phases. application/zip text/plain text/markdown https://doi.org/10.24435/materialscloud:xt-aa oai:materialscloud.org:1572 mcid:2022.164 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:36-6d info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode High-entropy ceramics Phase formation Rare-earth disilicate Environmental barrier coating Density-functional theory Experimental Phase formation capability of β-(REI0.25REII0.25REIII0.25REIV0.25)2Si2O7: towards compositional design of multiple rare earth principal components info:eu-repo/semantics/other