Disorder drives synthesizability of multi-component systems

ORAL

Abstract

The factorial increase in the number of potential compositions with increasing number of elemental components is not reflected in the number of synthesized ordered chemical compounds [1]. We show that this is due to formation-entropy-gain exceeding formation-enthalpy-gain as more species are added to the mixture. An analysis of the dependence of formation enthalpy on the number of species [2] using data extracted from the AFLOW data repository [3] shows interesting trends about the interplay between entropic and enthalpic effects on the synthesizability of multi-component materials.
[1] M. Widom, J. Stat. Phys. 167, 726–734 (2017).
[2] C. Oses et al., J. Chem. Inf. Model., in press, doi:10.1021/acs.jcim.8b00393 (2018).
[3] S. Curtarolo et al., Comput. Mater. Sci. 58, 227–235 (2012).

*The authors acknowledge support by DOD-ONR (N00014-15-1-2863, N00014-17-1-2090, N00014-16-1-2583, N00014-17- 1-2876). S.C. acknowledges support from the Alexander von Humboldt Foundation. C.O. acknowledges support from NSF (DGF1106401).

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Presenters

  • 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

Authors

  • 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

  • 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

  • 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