{
  "abstract": "Liquid metal divertors utilizing Capillary Porous Systems (CPS) represent a critical armor technology for handling extreme heat fluxes (> 10–20 MW/m2) in magnetic confinement fusion. However, conventional crystalline refractory matrices suffer from liquid-metal-induced corrosion along grain boundaries, thermal embrittlement, and grain coarsening. Amorphous metallic alloys eliminate grain boundaries, but identifying high-temperature glass formers remains computationally prohibitive via density functional theory or molecular dynamics. Here, we present a closed-form analytical framework that couples first-principles screened nuclear ion affinities (Ai), Rose Universal Binding Energy Relations (UBER), Voigt–Reuss–Hill (VRH) elastic homogenization, Egami topological size polydispersity (δ), and Miedema macroscopic mixing enthalpy (∆Hmix) with the Johnson–Samwer Cooperative Shear Model (CSM) to predict elastic moduli and glass transition temperatures (Tg) a priori directly from alloy stoichiometry. Nonlinear least-squares calibration against an experimental bulk metallic glass database demonstrates that atomic size strain distortion is intrinsically captured by the elastic shear work (GVRH · Vm, yielding α = 0.000), while core valence charge disparity creates local electrostatic screening perturbations that enhance the shear arrest barrier (β = 0.384), reducing residual root-mean-square error by 18.5% to 41.9 K. Applying this calibrated framework to a combinatorial sweep of the quaternary Zr–Ta–Ni–Ti system evaluates 839 candidate compositions meeting CPS engineering thresholds (Tg ≥ 700 K, GVRH ≥ 45 GPa) in < 1 second. We identify Zr5Ta55Ni35Ti5 as an optimal refractory candidate exhibiting a predicted Tg = 1019.1 K, shear modulus GVRH = 67.0 GPa, bulk modulus KVRH = 178.3 GPa, Poisson’s ratio ν = 0.333, deep exothermic stabilization ∆Hmix = −30.41 kJ/mol, and robust topological frustration δ = 8.23%. This framework establishes a zero-cost computational pipeline for accelerated discovery of extreme-environment amorphous materials.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "Prairie View A&M University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Matthew B. Minus",
      "orcid": "0000-0002-6534-538X"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/amvxncfhbp3fv.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010896/v1",
  "fulltext_url": null,
  "id": "amvxncfhbp3fv",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010896/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2210|Metallic Glasses and Amorphous Alloys"
    ]
  ],
  "openalex": "W7223177503",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010896/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-22",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/amvxncfhbp3fv.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:26Z",
      "native_id": "10.26434/chemrxiv.15010896",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010896/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "High-Throughput Combinatorial Screening of Refractory Amorphous Alloys for Fusion Capillary Systems via a Calibrated First-Principles Continuum-Thermodynamic Model",
  "title_text": "High-Throughput Combinatorial Screening of Refractory Amorphous Alloys for Fusion Capillary Systems via a Calibrated First-Principles Continuum-Thermodynamic Model",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:26Z",
  "url": "https://research.draconitic.com/paper/amvxncfhbp3fv",
  "venue": "ChemRxiv",
  "versions": []
}