{
  "abstract": "Amorphous solid-state electrolytes are attractive candidates for safe, high-energy-density all-solid-state batteries, yet their mechanical properties remain poorly understood from a computational perspective. Here, we investigate the elastic behavior of the recently discovered amorphous superionic Li-ion conductor LiTaCl$_6$ using density-functional-theory (DFT)-based methods, including unrelaxed static, relaxed static, and strain fluctuations from molecular dynamics (MD) simulations in the isobaric--isothermal (NPT) ensemble with DFT-trained machine-learning force fields (MLFFs). While the unrelaxed static method predicts a Young's modulus an order of magnitude higher than the experiment, the relaxed static method---commonly applied to crystalline electrolytes---still overestimates the modulus by more than 170%. In contrast, the MD approach using MLFFs yields a Young's modulus of $2.84 \\pm 0.26$ GPa, which quantitatively agrees with the experimental value of $2.91 \\pm 0.32$ GPa. Using the MLFF-MD approach, we further predict bulk modulus (4.44 GPa), shear modulus (1.02 GPa), and Poisson's ratio (0.39) for amorphous LiTaCl$_6$ and conclude that elastically it behaves like a soft polymer or gel. These results demonstrate that amorphous superionic materials possess some unique elastic properties and that, among the methods examined, only the MLFF-MD approach yields quantitative agreement with experiment, highlighting the necessity of a dynamical treatment to simulate their elastic response, consistent with recent findings for crystalline superionic conductors.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: Phys. Rev. Materials 10, 085402 (2026)",
  "arxiv": "2608.29404",
  "author_total": 2,
  "authors": [
    {
      "name": "Xiaolin Liu"
    },
    {
      "name": "De-en Jiang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4pr7bpk5x6gb5.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2608.29404",
  "fulltext_url": null,
  "id": "4pr7bpk5x6gb5",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2608.29404",
  "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": null,
  "pdf_url": "https://arxiv.org/pdf/2608.29404",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-29",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4pr7bpk5x6gb5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:41Z",
      "native_id": "2608.29404",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2608.29404"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Elastic properties of amorphous LiTaCl$_6$ solid-state electrolyte",
  "title_text": "Elastic properties of amorphous LiTaCl_6 solid-state electrolyte",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:41Z",
  "url": "https://research.draconitic.com/paper/4pr7bpk5x6gb5",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1103/sxyd-qjxf",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}