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.

–

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