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

ORAL

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 offer a path to prediction through the construction of ab-initio phase diagrams. However, limited access to relevant data and software infrastructure has rendered thermodynamic characterizations largely peripheral. Herein, a new module is presented for autonomous thermodynamic stability analysis implemented within the open-source AFLOW framework. Powered by the AFLUX Search-API, AFLOW-CHULL leverages data of more than 1.8 million compounds 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, thermodynamic characterizations have been performed for more than 1300 binary and ternary systems, enabling the identification of several candidate phases for synthesis - including 17 promising C15b-type structures and 2 half-Heuslers. An interactive, online web application has been developed showcasing the results of the analysis and is located at aflow.org/aflow-chull.

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Presenters

  • Corey Oses

    Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

Authors

  • Corey Oses

    Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

  • Eric M Gossett

    Center for Materials Genomics, Duke University

  • David Hicks

    Center for Materials Genomics, Duke University, Duke University

  • Frisco Rose

    Center for Materials Genomics, Duke University

  • Michael Mehl

    Physics, United States Naval Academy, United States Naval Academy, US Naval Academy

  • Eric Perim

    Center for Materials Genomics, Duke University

  • Ichiro Takeuchi

    Materials Science and Engineering, University of Maryland, University of Maryland, University of Maryland, College Park, Materials Science & Engineering Dept, University of Maryland

  • Stefano Sanvito

    Trinity College Dublin, School of Physics, Trinity College

  • Matthias Scheffler

    Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Theory Department, Fritz Haber Institute of the Max Planck Society

  • Yoav Lederer

    Center for Materials Genomics, Duke University

  • Ohad Levy

    Center for Materials Genomics, Duke University, Duke University

  • Cormac Toher

    Department of Mechanical Engineering and Materials Science, Duke University, Mechanical Engineering and Materials Science, Duke University, Center for Materials Genomics, Duke University, Duke University

  • Stefano Curtarolo

    Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Mechanical Engineering and Materials Science, Duke University, Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC, Center for Materials Genomics, Duke University, Duke University, Department of Mechanical Engineering and Materials Science, Duke University, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA