Nature Communications (Oct 2018)

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry

  • Christopher J. Bartel,
  • Samantha L. Millican,
  • Ann M. Deml,
  • John R. Rumptz,
  • William Tumas,
  • Alan W. Weimer,
  • Stephan Lany,
  • Vladan Stevanović,
  • Charles B. Musgrave,
  • Aaron M. Holder

DOI
https://doi.org/10.1038/s41467-018-06682-4
Journal volume & issue
Vol. 9, no. 1
pp. 1 – 10

Abstract

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Materials databases currently neglect the temperature effect on compound thermodynamics. Here the authors introduce a Gibbs energy descriptor enabling the high-throughput prediction of temperature-dependent thermodynamics across a wide range of compositions and temperatures for inorganic solids.