{
  "abstract": "Hydrogen fractionation laws between selected hydrous minerals (brucite, kaolinite, lizardite, and gibbsite) and perfect water gas have been computed from first-principles quantum-mechanical calculations. The β-factor of each phase was calculated using the harmonic phonon dispersion curves obtained within density functional theory. All the fractionation laws show the same shape, with a minimum between 200 °C (brucite) and 500 °C (gibbsite). At low temperatures, the mineral/liquid water fractionation laws have been obtained using the experimental gas/liquid water fractionation laws. The resulting fractionation laws systematically overestimate measurements by 15‰ at low temperatures to 8‰ at ≈400 °C. Based on this general agreement, all calculated laws were empirically corrected with reference to brucite/water data. These considerations suggest that the experimental or natural calibrations by Xu and Zheng (1999) and Horita et al. (2002) (brucite/water), Gilg and Sheppard (1996) (kaolinite/water), Wenner and Taylor (1973) (lizardite/water), and in some extents Vitali et al. (2001) (gibbsite/water) are representative of equilibrium fractionations. Besides, internal isotopic fractionation of hydrogen between inner-surface and inner hydroxyl groups has been computed for kaolinite and lizardite. The obtained fractionation is large, of opposite sign for the two systems (respectively, -23‰ and +63‰ at 25 °C) and is linear in T⁻². Internal fractionation of hydrogen in TO phyllosilicates might thus be used in geothermometry.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "name": "Merlin Méheut"
    },
    {
      "name": "Michele Lazzeri"
    },
    {
      "name": "Etienne Balan"
    },
    {
      "name": "Francesco Mauri"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/am5fex2asbqqd.bib",
  "cited_by": 55,
  "doi": "10.1016/j.gca.2010.04.020",
  "fulltext_url": null,
  "id": "am5fex2asbqqd",
  "issns": [
    "0016-7037",
    "1872-9533"
  ],
  "landing_url": "https://insu.hal.science/insu-03605315v1",
  "language": "en",
  "licence": "CC-BY-NC-4.0",
  "licence_label": "CC BY-NC 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.sdu"
    ],
    [
      "openalex",
      "1908|Geological and Geochemical Analysis"
    ]
  ],
  "openalex": "W2016733385",
  "pdf_url": "https://insu.hal.science/insu-03605315/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-02",
  "publisher": "Elsevier",
  "ris": "https://research.draconitic.com/paper/am5fex2asbqqd.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:27Z",
      "native_id": "insu-03605315",
      "source": "hal",
      "url": "https://insu.hal.science/insu-03605315v1"
    }
  ],
  "subjects": [
    {
      "field": "earth",
      "origin": "openalex:1908|Geological and Geochemical Analysis",
      "subfield": "geophysics"
    }
  ],
  "title": "First-principles calculation of H/D isotopic fractionation between hydrous minerals and water",
  "title_text": "First-principles calculation of H/D isotopic fractionation between hydrous minerals and water",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:27Z",
  "url": "https://research.draconitic.com/paper/am5fex2asbqqd",
  "venue": "Geochimica et Cosmochimica Acta",
  "versions": []
}