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Journal Article

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

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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Curtarolo,  Stefano
Theory, Fritz Haber Institute, Max Planck Society;
Department of Mechanical Engineering and Materials Science and Center for Materials Genomics, Duke University;

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1806.06901.pdf
(Preprint), 5MB

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Citation

Oses, C., Gossett, E., Hicks, D., Rose, F., Mehl, M. J., Perim, E., et al. (2018). AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling, 58(12), 2477-2490. doi:10.1021/acs.jcim.8b00393.


Cite as: http://hdl.handle.net/21.11116/0000-0002-0A2E-1
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.