First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 1365, 
    "_oai": {
      "id": "oai:materialscloud.org:2183"
    }, 
    "description": "Materials for high-temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography, and thermodynamics of a promising class of refractory alloys containing aluminum. Accurate first-principles calculations, cluster expansion models, and statistical mechanics techniques are employed to rigorously analyze precipitation in a prototypical senary Al-Nb-Ta-Ti-V-Zr alloy. Finite-temperature calculations reveal a strong tendency for aluminum to segregate to a single sublattice at elevated temperatures. Precipitate and matrix compositions computed with our ab-initio model are in excellent agreement with previous experimental measurements (Soni et al., 2020). Surprisingly, conventional B2-like orderings are found to be both thermodynamically and mechanically unstable in this alloy system. Complex anti-site defects are essential to forming a stable ordered precipitate. Our calculations reveal that the instability of B2 compounds can be related to a simple electron counting rule across all binary alloys formed by elements in groups 4,5, and 6. The results of this study provide viable routes toward designing high-temperature materials for deployment in extreme environments.", 
    "mcid": "2024.72", 
    "id": "2183", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "Y.L. M\u00fcller and A. Raju Natarajan, First-principles thermodynamics of precipitation in aluminum-containing refractory alloys, Acta Materialia (2024)", 
        "type": "Preprint", 
        "url": "https://doi.org/10.1016/j.actamat.2024.119995", 
        "comment": "Preprint where the data is discussed", 
        "doi": "10.1016/j.actamat.2024.119995"
      }
    ], 
    "doi": "10.24435/materialscloud:th-d5", 
    "keywords": [
      "cluster expansion", 
      "ab initio", 
      "alloy theory", 
      "precipitation", 
      "phase stability", 
      "MARVEL"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Laboratory of Materials Design and Simulation (MADES), Institute of Materials, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland"
        ], 
        "familyname": "M\u00fcller", 
        "email": "yann.muller@epfl.ch", 
        "givennames": "Yann Lorris"
      }, 
      {
        "affiliations": [
          "Laboratory of Materials Design and Simulation (MADES), Institute of Materials, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), Switzerland"
        ], 
        "familyname": "Raju Natarajan", 
        "email": "anirudh.natarajan@epfl.ch", 
        "givennames": "Anirudh"
      }
    ], 
    "conceptrecid": "2182", 
    "version": 1, 
    "publication_date": "May 14, 2024, 15:52:45", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 258131880, 
        "checksum": "md5:18a4ec013215c5bd9e95394ed8d0cfa6", 
        "description": "DFT calculations of symmetrically unique orderings on bcc Al-Nb-Ta-Ti-V-Zr and transformation pathways", 
        "key": "data.zip"
      }
    ], 
    "title": "First-principles thermodynamics of precipitation in aluminum-containing refractory alloys"
  }, 
  "id": "2183", 
  "updated": "2024-05-14T13:52:45.225922+00:00", 
  "created": "2024-05-14T09:06:38.978161+00:00", 
  "revision": 4
}