@article{fdi:010040677,
  title = {{E}quilibrium isotopic fractionation in the kaolinite, quartz, water system : {P}rediction from first-principles density-functional theory},
  author = {{M}eheut, {M}. and {L}azzeri, {M}. and {B}alan, {E}tienne and {M}auri, {F}.},
  editor = {},
  language = {{ENG}},
  abstract = {{I}sotopic fractionation factors for oxygen, hydrogen and silicon have been calculated using first-principles methods for the kaolinite, quartz, water (ice and gas water) system. {G}ood agreement between theory and experiment is obtained for mineral-water oxygen isotope fractionation. {T}his approach gives reliable results on isotopic fractionation factors as a function of temperature, within a relative precision of typically 5%. {T}hese 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. {C}alculated 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.},
  keywords = {},
  booktitle = {},
  journal = {{G}eochimica et {C}osmochimica {A}cta},
  volume = {71},
  numero = {13},
  pages = {3170--3181},
  ISSN = {0016-7037},
  year = {2007},
  DOI = {10.1016/j.gca.2007.04.012},
  URL = {https://www.documentation.ird.fr/hor/fdi:010040677},
}