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⚠️ This repository is still in development, and some functionality is untested. Use with caution.

ThermoPot is used for ab-initio thermodynamic modelling of material formation and decomposition.

  • 📚 The documentation is here.
  • 🖊 If you use this package for your research please cite accordingly.
  • 🔄 This code is made available under the GNU General Public Licence (GPL) v3.

This work adapts and extends a previous repository developed by Adam Jackson and Aron Walsh: Thermodynamic model of CZTS.

Features

ThermoPot calculates temperature and pressure dependent thermodynamic potentials using first-principles data as an input. Thermopot can:

  • calculate the internal energy, enthalpy and Gibbs free energy at a given temperature and pressure
  • calculate the change in energy/enthalpy for a given reaction
  • work with thermochemical tables to model gases
  • plot potentials as a function of T and P
  • predict thermodynamic stability as a function of T and P
  • Parse DFT data from an FHI-aims output file and lattice dynamics data from Phonopy output
  • Parse experimental data from the NIST-JANAF thermochemical tables.

Supported software

ThermoPot is compatible with a range of materials modelling packages as DFT energies and thermal properties data can be provided by the user. ThermoPot also supports parsing of FHI-aims output files, phonopy output and NIST-JANAF thermochemical data tables.

There are other codes that can calculate thermodynamic potentials and phase diagrams. The best code depends on your use case:

  • Surfinpy generates phase diagrams for bulk and surface systems.
  • pycalphad uses the CALPHAD method to generate phase diagram and predict thermodynamic properties.
  • thermo uses cubic equations of state to generate phase diagrams for liquids and gases.