Max-Planck-Insitut für Eisenforschung GmbH, D-40237 Düsseldorf, Germany
From atomistic simulations to phase diagrams using automated workflows
Calculation of thermodynamic properties and phase diagrams through computer simulations can provide valuable information for the design and assessment of new materials and their properties. These calculations require estimating the Helmholtz and Gibbs free energy of the different phases and their variation with the thermodynamic state variables. Although numerous methods exist, they are either technically challenging or computationally intensive. To this end, methodological improvements are discussed, which are implemented in Calphy, a Python tool for the calculation of free energies. Examples that illustrate the application of these methods to calculate the phase diagram are demonstrated. To ensure that these workflows are fully reproducible and scalable, Calphy is combined with pyiron, an integrated development environment for materials science, taking a step towards the realization of FAIR computational workflows for the calculation of phase diagrams with ab-initio accuracy.