AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis
| Autor: | Oses, Corey, Gossett, Eric, Hicks, David, Rose, Frisco, Mehl, Michael J., Perim, Eric, Takeuchi, Ichiro, Sanvito, Stefano, Scheffler, Matthias, Lederer, Yoav, Levy, Ohad, Toher, Cormac, Curtarolo, Stefano |
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| Rok vydání: | 2018 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | $\textit{A priori}$ prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically-competing structures at formation conditions. Large materials repositories $\unicode{x2014}$ housing properties of both experimental and hypothetical compounds $\unicode{x2014}$ offer a path to prediction through the construction of informatics-based, $\textit{ab-initio}$ 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, $\textit{ab-initio}$ 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 $\unicode{x2014}$ including 18 promising $C15_{b}$-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. Comment: 22 pages, 7 figures |
| Databáze: | arXiv |
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