{
  "abstract": "We investigate the phase transition between hexagonal close-packed (hcp) and face-centered cubic (fcc) structures along the Burgers-Bain transformation path at pressures up to several hundred gigapascals. We consider a hierarchy of interatomic potentials, from $(n,m)$-Lennard-Jones potentials to extended Lennard-Jones two-body interactions in terms of inverse-power expansions and the Axilrod-Teller-Muto three-body term, alongside density functional theory (DFT) calculations for solid argon. For inverse-power potentials, free energies are evaluated through exact lattice sums and efficient integral representations based on generalizations of the Epstein zeta function to anisotropic interaction kernels, followed by lattice-parameter optimization. This methodology enables an accurate determination of the pressure-dependent Burgers-Bain minimum-energy path and the associated activation barrier for the phase transition. The transformation exhibits pronounced symmetry breaking connecting the Burgers and Bain paths, a feature confirmed by DFT calculations. At high pressure, the hcp-to-fcc activation barrier increases approximately linearly with pressure, owing to the dominant pressure-volume contribution. Including entropy and anharmonic effects yields excellent agreement with experimental temperature-dependent volumes up to the melting point. DFT results also highlight the increasing importance of many-body interactions under compression. Whereas two-body potentials predict that the path passes through the body-centered cubic (bcc) structure only at very high pressures, DFT generally predicts a pathway that bypasses bcc. The Axilrod-Teller-Muto term slightly reduces this discrepancy. Furthermore, DFT performs better at high pressures, where dispersion forces become less important.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.22855",
  "author_total": 7,
  "authors": [
    {
      "name": "Tage W. Maltby"
    },
    {
      "name": "Andres Robles-Navarro"
    },
    {
      "name": "Jonathan K. Hartlaub"
    },
    {
      "name": "Andreas A. Buchheit"
    },
    {
      "name": "Øivind Wilhelmsen"
    },
    {
      "name": "Morten Hammer"
    },
    {
      "name": "Peter Schwerdtfeger"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/814sn1wsdmzs8.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.22855",
  "fulltext_url": null,
  "id": "814sn1wsdmzs8",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.22855",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.stat-mech"
    ],
    [
      "openalex",
      "1908|High-pressure geophysics and materials"
    ]
  ],
  "openalex": "W7222916085",
  "pdf_url": "https://arxiv.org/pdf/2610.22855",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-16",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/814sn1wsdmzs8.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:30:32Z",
      "native_id": "2610.22855",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.22855"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.stat-mech",
      "subfield": "statistical-nonlinear"
    }
  ],
  "title": "Pressure-Dependent hcp-to-fcc Phase Transition Path Derived from Exact Lattice Summations over Inverse Power Law Potentials",
  "title_text": "Pressure-Dependent hcp-to-fcc Phase Transition Path Derived from Exact Lattice Summations over Inverse Power Law Potentials",
  "type": "preprint",
  "updated_at": "2026-10-30T12:33:28Z",
  "url": "https://research.draconitic.com/paper/814sn1wsdmzs8",
  "venue": "arXiv",
  "versions": []
}