First-principles thermodynamics of precipitation in aluminum-containing refractory alloys
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{
"id": "2183",
"updated": "2024-05-14T13:52:45.225922+00:00",
"metadata": {
"version": 1,
"contributors": [
{
"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"
],
"email": "yann.muller@epfl.ch",
"familyname": "M\u00fcller"
},
{
"givennames": "Anirudh",
"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"
],
"email": "anirudh.natarajan@epfl.ch",
"familyname": "Raju Natarajan"
}
],
"title": "First-principles thermodynamics of precipitation in aluminum-containing refractory alloys",
"_oai": {
"id": "oai:materialscloud.org:2183"
},
"keywords": [
"cluster expansion",
"ab initio",
"alloy theory",
"precipitation",
"phase stability",
"MARVEL"
],
"publication_date": "May 14, 2024, 15:52:45",
"_files": [
{
"key": "data.zip",
"description": "DFT calculations of symmetrically unique orderings on bcc Al-Nb-Ta-Ti-V-Zr and transformation pathways",
"checksum": "md5:18a4ec013215c5bd9e95394ed8d0cfa6",
"size": 258131880
}
],
"references": [
{
"comment": "Preprint where the data is discussed",
"doi": "10.1016/j.actamat.2024.119995",
"citation": "Y.L. M\u00fcller and A. Raju Natarajan, First-principles thermodynamics of precipitation in aluminum-containing refractory alloys, Acta Materialia (2024)",
"url": "https://doi.org/10.1016/j.actamat.2024.119995",
"type": "Preprint"
}
],
"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.",
"status": "published",
"license": "Creative Commons Attribution 4.0 International",
"conceptrecid": "2182",
"is_last": true,
"mcid": "2024.72",
"edited_by": 576,
"id": "2183",
"owner": 1365,
"license_addendum": null,
"doi": "10.24435/materialscloud:th-d5"
},
"revision": 4,
"created": "2024-05-14T09:06:38.978161+00:00"
}