Meheut M. auteur aut IRD Lazzeri M. auteur aut IRD Balan Etienne auteur aut IRD Mauri F. auteur aut IRD text journalArticle eng text/pdf born digital access Isotopic fractionation factors for oxygen, hydrogen and silicon have been calculated using first-principles methods for the kaolinite, quartz, water (ice and gas water) system. Good agreement between theory and experiment is obtained for mineral-water oxygen isotope fractionation. This approach gives reliable results on isotopic fractionation factors as a function of temperature, within a relative precision of typically 5%. These calculations provide independent quantitative constraints on the internal fractionation of oxygen in kaolinite, the fractionation of silicon isotopes at equilibrium, or hydrogen fractionation between kaolinite and water. Calculated fractionation factors at 300 K are 12.5 parts per thousand for the kaolinite internal-fractionation of oxygen, and 1.6 parts per thousand for silicon fractionation between quartz and kaolinite. specialized 064 71 13 3170-3181 2007 0016-7037 https://www.documentation.ird.fr/hor/fdi:010040677 10.1016/j.gca.2007.04.012 0016-7037 [F B010040677] https://www.documentation.ird.fr/hor/fdi:010040677 https://www.documentation.ird.fr/intranet/publi/2007/09/010040677.pdf Accès réservé (Intranet de l'IRD) IRD - Base Horizon / Pleins textes 2007-10-11 2017-08-23 fdi:010040677 fre