Visualizing temperature-dependent phase stability in high entropy alloys

• Main Authors: Daniel Evans, Jiadong Chen, George Bokas, Wei Chen, Geoffroy Hautier, Wenhao Sun
• Format: Article
• Language: English
• Published: Nature Publishing Group 2021-09-01
• Series: npj Computational Materials
• Online Access: https://doi.org/10.1038/s41524-021-00626-1

Abstract High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require (N – 1) spatial dimensions to represent an N-component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a ‘reaction energy’ axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N ≥ 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.