{
  "abstract": "Zr cladding alloys in nuclear reactors are exposed to high neutron fluxes, making irradiation-induced defects and solute segregation central to understanding their in-service behaviour. Dislocation cores involve short-range chemistry and long-range elastic fields, which are difficult to describe simultaneously using conventional atomistic methods. Using a hybrid quantum mechanics/machine learning (QM/ML) framework, this part of work examines prismatic loops in hcp α-Zr. All three loop variants are considered, including faulted and perfect, interstitial- and vacancy-type, and first- and second-order prismatic configurations. Nine possible dislocation line segments are characterised in terms of core geometry, solute binding, glide barriers and faulted-to-perfect transition pathways using QM/ML and newly implemented QM/ML-NEB calculations. Shockley and half-Shockley partials, together with basal and prismatic fault ribbons, are found to govern core stabilisation. Fe and H preferentially bind to faulted segments, whereas Sn and Nb favour perfect segments. Solutes can also drive partial motion, recombination and local unfaulting. These results establish a comprehensive picture of loop microstructure, solute trapping and transition mechanisms in α-Zr.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.36619",
  "author_total": 3,
  "authors": [
    {
      "name": "Junting Zhang"
    },
    {
      "name": "Andrew P. Horsfield"
    },
    {
      "name": "Mark R. Wenman"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7p38969m5m54z.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.36619",
  "fulltext_url": null,
  "id": "7p38969m5m54z",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.36619",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2505|Fusion materials and technologies"
    ]
  ],
  "openalex": "W7224109725",
  "pdf_url": "https://arxiv.org/pdf/2610.36619",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-27",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7p38969m5m54z.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:50Z",
      "native_id": "2610.36619",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.36619"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Comprehensive QM/ML Study of Dislocation Loop Line Segments in α-Zr Part I: Loop Core Geometries, Solute Binding, and Transition Barriers",
  "title_text": "Comprehensive QM/ML Study of Dislocation Loop Line Segments in α-Zr Part I: Loop Core Geometries, Solute Binding, and Transition Barriers",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:50Z",
  "url": "https://research.draconitic.com/paper/7p38969m5m54z",
  "venue": "arXiv",
  "versions": []
}