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).

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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