{
  "abstract": "Amorphous solid-state electrolytes (SSEs) are attractive candidates for safe, high-energy-density all-solid-state batteries. The recent discovery that amorphous LiTaCl$_6$ and LiNbCl$_6$ reach room-temperature ionic conductivities above 10 mS cm$^{-1}$ with activation energies below 0.2 eV has spurred a broad search for new amorphous halide Li conductors. Here we report a computational screening of amorphous lithium trivalent-metal chlorides (Li-M(III)-Cl) using molecular dynamics driven by a universal machine-learning force field. For the sixteen Li-M(III)-Cl compositions spanning fifteen rare-earth elements and indium, all phases exhibit fast room-temperature Li$^+$ diffusion, with diffusivities of roughly $2$-$5 \\times 10^{-7}$ cm$^2$ s$^{-1}$. After scaling the conductivity versus diffusivity relation to an experimental LiTaCl$_6$ reference, the estimated room-temperature conductivities range from 7.7 mS cm$^{-1}$ for amorphous Li$_3$InCl$_6$ to 14 mS cm$^{-1}$ for amorphous Li$_3$ScCl$_6$. With a low activation energy of 0.18 eV, amorphous Li$_3$ScCl$_6$ is predicted to be among the most conductive amorphous halide electrolytes. To rationalize the composition-dependent transport, we identify two descriptors: the Li$^+$ vibrational density of states (VDOS) center, which correlates inversely with diffusivity, and the average number of correlated bodies in string-like Li$^+$ motion. Compositions in which Li$^+$ has a lower VDOS center and migrates more by individual hopping rather than by concerted motion exhibit higher Li-ion diffusivities. These results suggest rich Li-ion transport characteristics in amorphous halide SSEs.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.34505",
  "author_total": 4,
  "authors": [
    {
      "name": "Xiaolin Liu"
    },
    {
      "name": "Shuang"
    },
    {
      "name": "Xia"
    },
    {
      "name": "De-en Jiang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1n4bs36mayvkb.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.34505",
  "fulltext_url": null,
  "id": "1n4bs36mayvkb",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.34505",
  "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",
      "2208|Advanced Battery Materials and Technologies"
    ]
  ],
  "openalex": "W7223942878",
  "pdf_url": "https://arxiv.org/pdf/2610.34505",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-25",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/1n4bs36mayvkb.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:35Z",
      "native_id": "2610.34505",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.34505"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Computational screening of amorphous lithium trivalent-metal chloride solid-state electrolytes",
  "title_text": "Computational screening of amorphous lithium trivalent-metal chloride solid-state electrolytes",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:35Z",
  "url": "https://research.draconitic.com/paper/1n4bs36mayvkb",
  "venue": "arXiv",
  "versions": []
}