{
  "abstract": "This work presents a study of the thermodynamic stabilities of the thorium boron carbides including a revised version of the Th-B binary system: (i) a maximum of 1 at.% Th dissolves in beta boron, (ii) the “hectoboride ThB 66 (O)” is found at ThB 60 , (iii) the B-rich boundary of the hexaboride Th 1-x □ x B 6 (□ denotes a vacancy) extends according to its homogeneity region 0≤x≤0.22, (iv) novel thorium diboride with AlB 2 -type (a = 0.310(1) nm, c = 0.402(1) nm) forms in a peritectic reaction at 2200±50°C. Based on DFT derived energies of formation, thermodynamic phase equilibria in the binary system Th-B have been calculated i.e. phase relations have been defined for Th-B up to the melting range. For all ternary Th-B-C compounds, density functional theory calculations were made within the pseudopotential approach of VASP utilizing a general gradient approximation for the exchange correlation functional. A metaGGA approach was then applied to all compounds in their equilibrium structures, which significantly lowered the enthalpies of formation for ThC and ThC 2 , whereas it had only a small impact on ThB 4 . Atomic volumes and charges were computed by the concept of Bader and distinctly ionic features are derived consisting of Th +2 , B +1 , B -½ , C -1 , C -2 and C -3 ions. All compounds are, however, of metallic character.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "name": "Raimund Podloucky"
    },
    {
      "name": "Jan Vřeštál"
    },
    {
      "name": "Pavel Brož"
    },
    {
      "name": "Gerald Giester"
    },
    {
      "name": "Henri Noël Bernard"
    },
    {
      "name": "Peter Rogl"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ed0v0z99pzbrv.bib",
  "cited_by": 0,
  "doi": "10.1016/j.solidstatesciences.2026.108428",
  "fulltext_url": null,
  "id": "ed0v0z99pzbrv",
  "issns": [
    "1293-2558"
  ],
  "landing_url": "https://hal.science/hal-05834627v1",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "openalex",
      "2505|Nuclear Materials and Properties"
    ]
  ],
  "openalex": "W7167626643",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-22",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/ed0v0z99pzbrv.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:00Z",
      "native_id": "hal-05834627",
      "source": "hal",
      "url": "https://hal.science/hal-05834627v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Nuclear Materials and Properties",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Thermodynamic stability and electronic structure of thorium boron carbides",
  "title_text": "Thermodynamic stability and electronic structure of thorium boron carbides",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:00Z",
  "url": "https://research.draconitic.com/paper/ed0v0z99pzbrv",
  "venue": "Solid State Sciences",
  "versions": []
}