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    Research topic(s)

  • Physique, chimie et mineralogie computationelle
  • Materiaux sous conditions extremes
  • Materiaux terrestres et planetaires
  • I model mass-dependent isotope fractionation employing ab initio calculations of energy variations due to isotope substitutions. The calculations are based on the density functional theory, which allows for the exploration a vast space of thermodynamical and thermochemical conditions; they focus on the determination of the vibrational spectrum. I work on the isotope signatures of large-scale planetary processes. For example I determined the influence of hydration on the S isotope signature of the Mg-sulfates at the surface of Mars [Stability and spectroscopy of Mg sulfate minerals. Role of hydration on sulfur isotope partitioning, Ema Bobocioiu and Razvan Caracas, American Mineralogist, 99 (7), 1216-1220 (2014)].
  • Then I worked on the Earth’s core formation: I computed the influence of light elements on the fractionation of Fe isotopes. Comparisons with today values of the Earth’s mantle suggested that H and C yield erroneous Fe isotope fractionation and as such cannot be major light elements of the core [Pressure-dependent isotopic composition of iron alloys, A. Shahar, E.A. Schauble, R. Caracas, A.E. Gleason, M.M. Reagan, Y. Xiao, J. Shu, W. Mao, Science, 352, 580-582 (2016)].
  • Today my research is centered on the Giant Impact and the Moon formation; I use predictions of isotope fractionation between liquids and vapors during the condensation of the protolunar disk to bring further constraints on the thermodynamics of the Moon formation.