AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis

A priori prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically competing structures at formation conditions. Large materials repositories offer a path to prediction through the construction of ab-initio phase diagrams. However, limited access to relevant data and software infrastructure has rendered thermodynamic characterizations largely peripheral. Herein, a new module is presented for autonomous thermodynamic stability analysis implemented within the open-source AFLOW framework. Powered by the AFLUX Search-API, AFLOW-CHULL leverages data of more than 1.8 million compounds and can be employed locally from any UNIX-like computer. The module integrates a range of functionality: the identification of stable phases and equivalent structures, phase coexistence, measures for robust stability, and determination of decomposition reactions. As a proof of concept, thermodynamic characterizations have been performed for more than 1300 binary and ternary systems, enabling the identification of several candidate phases for synthesis - including 17 promising C15_b-type structures and 2 half-Heuslers. An interactive, online web application has been developed showcasing the results of the analysis and is located at aflow.org/aflow-chull.