Integrated Computational Materials, Process and Product Engineering – IC-MPPE 2022

Computational design of alloy materials relies on predictive modeling of alloy properties. While conventional ab initio methods offer such a possibility they are not efficient for disordered systems such as metallic solid solutions. The focus of our method development within the GreenALM project is an alternative approach based on the Green's function formalism. This approach brings two advantages: i) computationally very efficient modeling of disordered alloys within the coherent potential approximation (CPA); ii) highly scalable modeling using the supercell representation of alloys, which is a more demanding but more accurate technique than CPA. We demonstrate examples of the use of this computational methodology for studying properties of important alloy materials.