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Condensed Matter, Materials Science, cond-mat.mtrl-sci
Abstract:
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 - housing properties of both experimental and hypothetical
compounds - 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 - 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.
