2018/06/18 by Corey Oses, Eric Gossett, Oses, Corey +23 · 1 citation
Chemistry · Materials Science · #FOS: Physical sciences #Inorganic Chemistry and Materials #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #X-ray Diffraction in Crystallography
paper · pdf · doi:10.48550/arxiv.1806.06901
openalex publication_date 2018/06/18 · openalex created_date 2022/10/01 · openalex updated_date 2026/08/01
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 \unicodex2014 housing properties of both experimental and hypothetical compounds \unicodex2014 offer a path to prediction through the construction of informatics-based, ab-initio phase diagrams. However, limited access to relevant data and software infrastructure has rendered thermodynamic characterizations largely peripheral, despite their continued success in dictating synthesizability. Herein, a new module is presented for autonomous thermodynamic stability analysis implemented within the open-source, ab-initio framework AFLOW. Powered by the AFLUX Search-API, AFLOW-CHULL leverages data of more than 1.8 million compounds currently characterized in the AFLOW.org repository 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, thorough thermodynamic characterizations have been performed for more than 1,300 binary and ternary systems, enabling the identification of several candidate phases for synthesis based on their relative stability criterion \unicodex2014 including 18 promising C15b-type structures and two half-Heuslers. In addition to a full report included herein, an interactive, online web application has been developed showcasing the results of the analysis, and is located at aflow.org/aflow-chull.