Thermodynamic PropertiesΒΆ

In the fourth and final interactive tutorial the learnings of the previous tutorials are combined to calculate thermodynamic properties using the harmonic and quasi harmonic approximation. The Phonopy ParallelMaster job type enables the calculation of the density of states as well as the calculation of thermodynamic properties like the free energy, the heat capacity and the entropy in dependence of temperature. Finally the Phonopy ParallelMaster job type and the Murnaghan ParallelMaster job type are combined to calculate the thermo dynamic properties in the quasi harmonic approximation taking into account the volume expansion at finite temperatures. When combining these results with the SQS ParallelMaster job type which enables the calculation of SQS structures for multiple concentration it is possible to calculate the temperature and concentration dependence of the free energy. While these calculation are out of the scope of this interactive tutorial, this demonstrates how pyiron can be used to calculate temperature-concentration phase diagrams from atomistic simulations.