{
  "abstract": "Chromium doping of uranium dioxide is one of the different strategies for the development of Accident Tolerant Fuels (ATFs), promoting a large-grained microstructure that is anticipated to enhance fission gas retention. However, the underlying atomic-scale mechanisms governing this behavior remain incompletely elucidated. This study aims to clarify these mechanisms by systematically investigating defect energetics and diffusion dynamics in Crdoped UO 2 using a semi-empirical tight-binding (SMTB-QB) potential, benchmarked against Density Functional Theory (DFT) calculations. Our approach combines static calculations for defect incorporation and migration energies with high-temperature molecular dynamics simulations to compute atomic diffusion coefficients. Results show that the SMTB-QB model reproduces the stability hierarchy of defects, identifying uranium substitutional sites as energetically favorable. Notably, our calculations reveal that the presence of chromium lowers the uranium migration barrier by approximately 1 eV, resulting in a 1.5-to 2-fold increase in the uranium diffusion coefficient. These findings provide a direct atomistic explanation for the enhanced uranium diffusion that promotes accelerated grain growth, a mechanism acting in concert with proposed liquid phase effects, thereby validating the SMTB-QB potential as a tool to refine multi-faceted fuel performance models.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "name": "Théo Roubille"
    },
    {
      "name": "Mathieu Gascoin"
    },
    {
      "name": "Roland Ducher"
    },
    {
      "name": "Michel Freyss"
    },
    {
      "name": "Robert Tétot"
    },
    {
      "name": "Yves Pipon"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8b8nahd2e9qk1.bib",
  "cited_by": 0,
  "doi": "10.1016/j.jnucmat.2026.157117",
  "fulltext_url": null,
  "id": "8b8nahd2e9qk1",
  "issns": [
    "0022-3115",
    "1873-4820"
  ],
  "landing_url": "https://asnr.hal.science/hal-05440680v2",
  "language": "en",
  "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": [
    [
      "hal",
      "0.phys"
    ],
    [
      "openalex",
      "2505|Nuclear Materials and Properties"
    ]
  ],
  "openalex": "W7214944089",
  "pdf_url": "https://asnr.hal.science/hal-05440680/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-30",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/8b8nahd2e9qk1.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:00Z",
      "native_id": "hal-05440680",
      "source": "hal",
      "url": "https://asnr.hal.science/hal-05440680v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Nuclear Materials and Properties",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Modeling Defect-Mediated Diffusion in Cr-Doped UO 2 using a Variable-Charge Interatomic Potential",
  "title_text": "Modeling Defect-Mediated Diffusion in Cr-Doped UO 2 using a Variable-Charge Interatomic Potential",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:00Z",
  "url": "https://research.draconitic.com/paper/8b8nahd2e9qk1",
  "venue": "Journal of Nuclear Materials",
  "versions": []
}