{
  "abstract": "Hydrogen diffusion in face-centered cubic metals is examined using replicate-resolved molecular dynamics that quantifies temperature-dependent transport and lattice stability. Transport in Ni, Co and Pd is modeled with a hybrid embedded-atom method/Lennard-Jones framework at 800, 900, 1000, and 1250 K. Rather than fitting hydrogen–metal interactions to a single diffusivity, migration energetics are constrained through steric scaling of the FCC interstitial geometry. All baseline finite-concentration parametrizations remain structurally stable under the monitored lattice-volume criteria. Volume fluctuations stay below 0.15% and swelling below 0.09%. Late-time mean-squared displacement remains linear in all accepted trajectories. Four-temperature Arrhenius fits are stable for Ni, Co, and uniform Pd, while scaled Pd remains less constrained. The expected diffusivity hierarchy DPd > DCo ≈ DNi is recovered. Steric scaling lowers Pd diffusivity at every temperature while leaving Ni and Co unchanged, since their interaction parameters are fixed. Pathway-resolved single-H calculations give 0 K barriers of 0.1516 eV for Ni and 0.1294 eV for Co. For Pd, scaling raises the verified static barrier from 0.0234 to 0.0398 eV. A higher-loading Pd test retains the diffusivity reduction while lattice swelling remains bounded. Steric scaling therefore modulates the resolved migration landscape while preserving lattice stability and the observed finite-temperature diffusivity trends.",
  "abstract_shown": true,
  "affiliations": [
    "University of Johannesburg , , , ,"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Emmanuel Peters-Teke Tebo"
    },
    {
      "affs": [
        0
      ],
      "name": "Sina Karimzadeh"
    },
    {
      "affs": [
        0
      ],
      "name": "Nyuytifo Emmanuel Wiykiynyuy"
    },
    {
      "affs": [
        0
      ],
      "name": "Tien-Chien Jen",
      "orcid": "0000-0003-1743-4668"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4bg72gafmtvmx.bib",
  "cited_by": 0,
  "doi": "10.1021/acsomega.6c05027",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13717784/?tool=EBI",
  "id": "4bg72gafmtvmx",
  "issns": [
    "2470-1343"
  ],
  "landing_url": "https://pubs.acs.org/acsodf/article/11/42/64724/5451939/Steric-Scaling-of-Hydrogen-Transport-in-FCC",
  "language": "eng",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Article"
    ],
    [
      "openalex",
      "2505|Hydrogen Storage and Materials"
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  "openalex": "W7222215782",
  "pdf_url": "https://pubs.acs.org/doi/pdf/10.1021/acsomega.6c05027",
  "pmcid": "PMC13717784",
  "pmid": "42959933",
  "published": "2026-10-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/4bg72gafmtvmx.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:39Z",
      "native_id": "10.1021/acsomega.6c05027",
      "source": "crossref",
      "url": "https://pubs.acs.org/acsodf/article/11/42/64724/5451939/Steric-Scaling-of-Hydrogen-Transport-in-FCC"
    },
    {
      "first_seen": "2026-10-31T00:20:37Z",
      "native_id": "PMC:PMC13717784",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13717784"
    },
    {
      "first_seen": "2026-11-01T00:20:52Z",
      "native_id": "MED:42959933",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42959933"
    },
    {
      "first_seen": "2026-11-02T12:22:02Z",
      "native_id": "PMC13717784",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acsomega.6c05027"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Hydrogen Storage and Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Steric Scaling of Hydrogen Transport in FCC Transition Metals for Mechanically Consistent Molecular Dynamics Simulations",
  "title_text": "Steric Scaling of Hydrogen Transport in FCC Transition Metals for Mechanically Consistent Molecular Dynamics Simulations",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:22:02Z",
  "url": "https://research.draconitic.com/paper/4bg72gafmtvmx",
  "venue": "ACS Omega",
  "versions": []
}