English

AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis

Materials Science 2018-06-20 v1

Abstract

A priori\textit{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\unicode{x2014} housing properties of both experimental and hypothetical compounds \unicodex2014\unicode{x2014} offer a path to prediction through the construction of informatics-based, ab-initio\textit{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\textit{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\unicode{x2014} including 18 promising C15bC15_{b}-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.

Keywords

Cite

@article{arxiv.1806.06901,
  title  = {AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis},
  author = {Corey Oses and Eric Gossett and David Hicks and Frisco Rose and Michael J. Mehl and Eric Perim and Ichiro Takeuchi and Stefano Sanvito and Matthias Scheffler and Yoav Lederer and Ohad Levy and Cormac Toher and Stefano Curtarolo},
  journal= {arXiv preprint arXiv:1806.06901},
  year   = {2018}
}

Comments

22 pages, 7 figures

R2 v1 2026-06-23T02:33:48.233Z