Phase formation capability of β-(REI0.25REII0.25REIII0.25REIV0.25)2Si2O7: towards compositional design of multiple rare earth principal components

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{
  "revision": 5, 
  "id": "1572", 
  "created": "2022-12-06T08:56:13.849371+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:xt-aa", 
    "status": "published", 
    "title": "Phase formation capability of \u03b2-(REI0.25REII0.25REIII0.25REIV0.25)2Si2O7: towards compositional design of multiple rare earth principal components", 
    "mcid": "2022.164", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Source data for all the figure in the paper and Supplementary material, in Excel files.", 
        "key": "Source_data.zip", 
        "size": 3194412, 
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    ], 
    "owner": 74, 
    "_oai": {
      "id": "oai:materialscloud.org:1572"
    }, 
    "keywords": [
      "High-entropy ceramics", 
      "Phase formation", 
      "Rare-earth disilicate", 
      "Environmental barrier coating", 
      "Density-functional theory", 
      "Experimental"
    ], 
    "conceptrecid": "1571", 
    "is_last": false, 
    "references": [
      {
        "type": "Journal reference", 
        "comment": "Submitted paper in which the source data is discussed (Unpublished yet)", 
        "citation": "Yixiu Luo, Luchao Sun, Jiemin Wang, Tiefeng Du, Cui Zhou, Jie Zhang, Jingyang Wang, Phase formation capability of \u03b2-(REI0.25REII0.25REIII0.25REIV0.25)2Si2O7: towards compositional design of multiple rare earth principal components, Submitted to Nature Communications"
      }
    ], 
    "publication_date": "Dec 06, 2022, 12:08:42", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1572", 
    "description": "A key strategy to design environmental barrier coatings has been focused on doping multiple rare-earth principal components into \u03b2-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 \u03b2-type lattice while preventing the \u03b2-to-\u03b3 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 \u03b2-type (nRExi)2Si2O7. The results may accelerate the design of novel (nRExi)2Si2O7 materials with tailored compositions and controlled polymorphic phases.", 
    "version": 1, 
    "contributors": [
      {
        "email": "yxluo13s@imr.ac.cn", 
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Luo", 
        "givennames": "Yixiu"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Sun", 
        "givennames": "Luchao"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Wang", 
        "givennames": "Jiemin"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Du", 
        "givennames": "Tiefeng"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China", 
          "School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China"
        ], 
        "familyname": "Zhou", 
        "givennames": "Cui"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Zhang", 
        "givennames": "Jie"
      }, 
      {
        "affiliations": [
          "Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China"
        ], 
        "familyname": "Wang", 
        "givennames": "Jingyang"
      }
    ], 
    "edited_by": 74
  }, 
  "updated": "2023-01-30T09:44:47.012386+00:00"
}