Materials informatics for phase stability simulations

Moritz to Baben, GTT-Technologies, Germany

Today, thermochemical calculations are used both in academia and industry to understand and design materials and processes at high temperatures. Over the last decades, database development using the Calphad methodology has proven to result in very reliable Gibbs energy descriptions of all phases relevant for any inorganic materials, ranging from steels and non-ferrous alloys to slags and oxides as well as non-oxide ceramics and even to salts.
Despite the success of thermochemical simulation software such as FactSage (co-developed by GTT-Technologies), there are large regions of chemical composition space for which reliable thermochemical data is missing. This is problematic both for the design of new functional materials as well as for circular economy applications: increasing recycling rates lead to increased minority element concentrations e.g. in steels. To extend the chemical space for which thermochemical data is available, GTT-Technologies has in the last years developed Calphad-type databases based on open quantum mechanical databases and as well as machine learning models for consistency modification and for the estimation of heat capacity and entropy. The models used and application examples will be introduced in this presentation

back to MCIC 2023