ESM Software Software for Materials Science

ChemSage

Non-ideal solution models

  • Redlich-Kister-Muggianu polynomial for substitutional, associated and pseudobinary solutions
  • Kaufman-Kohler polynomial for multicomponent and pseudobinary solutions
  • Margules equation for multicomponent solutions
  • Kohler-Toop extrapolation for calculating excess properties from binary data
  • multi-sublattice formalism
  • two sublattice ionic model for stoichiometric and non-stoichiometric compounds
  • two sublattice equivalent fraction formalism for molten salts
  • Gaye cell model for ionic oxidic mixtures
  • modified quasi-chemical formalism for ionic liquid mixtures
  • Wagner model for metallic dilute solutions including interaction coefficients
  • virial equation with interaction constants estimated from those of the pure species
  • Debye-Hueckel limiting law of Pitzer's model for dilute aqueous solutions
  • Pitzer model for concentrated aqueous solutions
  • revised Helgeson-Kirkham-Flowers (HKF) aqueous solution model (up to 5 kbar and 1300K)
  • Debye-Hueckel limiting law of Helgeson's model for dilute aqueous solutions
  • C-H-O-S-N-Ar model for non-ideal mixtures up to 1 Mbar and 6000K
  • Birch-Murnaghan model for P-V-T properties of pure solid phases up to 1 Mbar and 6000K
  • model for calculating properties for solid solution phases and melts up to 1 Mbar and 6000K