{
  "abstract": "The free energy of a crystal is an integral over the positions of all its atoms, in 3N dimensions. We evaluate it without random sampling for the ordered alloys B2 NiAl and gamma-TiAl with embedded-atom potentials, using a self-consistent harmonic approximation (SCHA) corrected to third order in temperature, calculated via thermal averages of tensor-train (TT) integrals built from one atom and its neighbors, which we call TT-SCHA. The result is for an infinite crystal without sampling error; its numerical error is set by the starting pivots of the interpolation (up to 9 MPa in the pressure, reduced by averaging three runs; SM Table S26). Against the molecular dynamics of 65,536 atoms (Frenkel-Ladd free energy at 600 K, integrated energy above), TT-SCHA free energy agrees to 0.13 meV per atom at 600-1000 K, using 420-500 times fewer core-seconds for one run. At zero pressure, results agree with published calculations that use the same embedded-atom potential: the published elastic constants of gamma-TiAl (to 1 GPa, by a static lattice calculation) and its thermal expansion from Monte Carlo sampling (to 0.012 percentage points).",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2611.04402",
  "author_total": 2,
  "authors": [
    {
      "name": "Boian S. Alexandrov"
    },
    {
      "name": "Dimiter Petsev"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4cj1k2rvyfem7.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2611.04402",
  "fulltext_url": null,
  "id": "4cj1k2rvyfem7",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2611.04402",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2611.04402",
  "pmcid": null,
  "pmid": null,
  "published": "2026-11-03",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4cj1k2rvyfem7.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T15:21:25Z",
      "native_id": "2611.04402",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2611.04402"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "TT-SCHA for Thermodynamics of Binary Alloys",
  "title_text": "TT-SCHA for Thermodynamics of Binary Alloys",
  "type": "preprint",
  "updated_at": "2026-11-06T18:21:01Z",
  "url": "https://research.draconitic.com/paper/4cj1k2rvyfem7",
  "venue": "arXiv",
  "versions": []
}