Novel method for automatic search for stable ordered phases in multicomponent systems

Abstract

The discovery of high entropy alloys (HEAs) dramatically increased the number of new commercial materials. Today, multicomponent systems are some of the main objects of research in the field of materials science. However, their chemical complexity significantly complicated the materials modeling, so conventional simulations techniques are hardly applicable. In this paper, we propose a rapid high-throughput approach for an automatic detection for stable ordered structures in multicomponent alloys. High computational efficiency is achieved through the use of a novel low-rank interatomic potential. The approach was verified on several binary temperature-concentration phase diagrams. Then it was applied to search for secondary phases in CoFeNiCr, which is believed to be a single-phase high-entropy alloy. As a result, we detected the ordering of Ni and Cr in CoFeNiCr and similar alloys in a wide range of temperatures and compositions.