User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse




Journal Article

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


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


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

There are no locators available
Fulltext (public)

(Preprint), 5MB

Supplementary Material (public)
There is no public supplementary material available

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
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.