{
  "abstract": "We present NEP-kappa 2.0, a unified framework that integrates density-functional theory, material-specific machine-learning interatomic potentials, and pretrained force models for advanced phonon calculations. A common workflow enables harmonic lattice dynamics, quasi-harmonic and stochastic self-consistent phonon treatments, three- and four-phonon transport, Wigner population--coherence transport, and time-dependent phonon dynamics. Applications to 3C-SiC, BAs, and Cs$_2$AgInCl$_6$ demonstrate consistent force-model comparisons, finite-temperature renormalization, higher-order scattering, and intermode coherence. Beyond steady-state transport, mode-resolved simulations of selectively excited 3C-SiC reveal that half of the injected optical-phonon energy reaches acoustic modes within approximately 3.75 ps, primarily through one-optical--two-acoustic scattering. Acoustic branches exhibit response times differing by a factor of five, with competing scattering channels producing a transient energy overshoot. Channel-resolved entropy production and persistent nonthermal occupations distinguish interbranch energy redistribution from intrabranch thermalization. The framework connects equilibrium phonon transport with microscopic nonequilibrium energy dynamics.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.25477",
  "author_total": 11,
  "authors": [
    {
      "name": "Shixian Liu"
    },
    {
      "name": "Bin Liu"
    },
    {
      "name": "Fei Yin"
    },
    {
      "name": "Gang Wang"
    },
    {
      "name": "Yiming Dong"
    },
    {
      "name": "Yangjun Qin"
    },
    {
      "name": "Alexandra V. Kosyakova"
    },
    {
      "name": "Qiang Xian"
    },
    {
      "name": "Alexander A. Barinov"
    },
    {
      "name": "Ke Xu"
    },
    {
      "name": "Gang Zhang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0vp69keefyv4y.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.25477",
  "fulltext_url": null,
  "id": "0vp69keefyv4y",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.25477",
  "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"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ],
    [
      "openalex",
      "2505|Thermal properties of materials"
    ]
  ],
  "openalex": "W7223071696",
  "pdf_url": "https://arxiv.org/pdf/2610.25477",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-18",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0vp69keefyv4y.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:30:52Z",
      "native_id": "2610.25477",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.25477"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "NEP-kappa 2.0: A unified framework for phonon transport and nonequilibrium thermalization with machine-learning interatomic potentials",
  "title_text": "NEP-kappa 2.0: A unified framework for phonon transport and nonequilibrium thermalization with machine-learning interatomic potentials",
  "type": "preprint",
  "updated_at": "2026-10-30T12:33:41Z",
  "url": "https://research.draconitic.com/paper/0vp69keefyv4y",
  "venue": "arXiv",
  "versions": []
}