{
  "abstract": "Ordered configurations in multi-principal element alloys (MPEAs) control their local structure and influence a broad range of mechanical and thermodynamic properties. Yet they are notoriously difficult to identify. Locating low-energy ordered candidates requires exploring a configurational space that grows combinatorially with the number of elements, and Monte Carlo searches driven by density-functional theory (DFT) need a new electronic-structure calculation at every trial step. Here we introduce MECx (Minimum Energy Configuration eXplorer), a framework that guides Monte Carlo searches with a surrogate energy model trained on configurations stratified in bond-count space. Applied to ternary, quaternary, and quinary BCC alloys using compact training sets of 100 DFT-labeled configurations, MECx identifies ordered configurations with lower energies than those found by direct DFT-based Monte Carlo within practical computational limits. These configurations exhibit distinct pair-specific ordering, including B2- and B32-like motifs, and undergo progressive disordering as temperature increases. The MPEA-trained models also transfer to selected binary subsystems without retraining. The resulting ordered configurations agree with those obtained by direct DFT-based Monte Carlo and produce experimentally distinguishable superlattice reflections in simulated neutron diffraction patterns.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.21718",
  "author_total": 4,
  "authors": [
    {
      "name": "Gaurav Arora"
    },
    {
      "name": "Alex Tai"
    },
    {
      "name": "Rodrigo Freitas"
    },
    {
      "name": "David Cereceda"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7q17t388ggjqw.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.21718",
  "fulltext_url": null,
  "id": "7q17t388ggjqw",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.21718",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2210|High Entropy Alloys Studies"
    ]
  ],
  "openalex": "W7222704827",
  "pdf_url": "https://arxiv.org/pdf/2610.21718",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-15",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7q17t388ggjqw.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:29:50Z",
      "native_id": "2610.21718",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.21718"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Bond-informed search for ordered configurations in multi-principal element alloys",
  "title_text": "Bond-informed search for ordered configurations in multi-principal element alloys",
  "type": "preprint",
  "updated_at": "2026-10-30T12:29:50Z",
  "url": "https://research.draconitic.com/paper/7q17t388ggjqw",
  "venue": "arXiv",
  "versions": []
}