npj Computational Materials
Thayer School of Engineering
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.
Evans, D., Chen, J., Bokas, G. et al. Visualizing temperature-dependent phase stability in high entropy alloys. npj Comput Mater 7, 151 (2021). https://doi.org/10.1038/s41524-021-00626-1
Dartmouth Digital Commons Citation
Evans, Daniel; Chen, Jiadong; Bokas, George; Chen, Wei; Hautier, Geoffroy; and Sun, Wenhao, "Visualizing temperature-dependent phase stability in high entropy alloys" (2021). Dartmouth Scholarship. 4128.