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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inorganic compounds, impeding a comprehensive perspective on the effects of temperature and composition on materials stability and synthesizability. Here, we use the SISSO (sure independence screening and sparsifying operator) approach to identify a simple and accurate descriptor to predict G for stoichiometric inorganic compounds with ~50 meV atom−1 (~1 kcal mol−1) resolution, and with minimal computational cost, for temperatures ranging from 300–1800 K. We then apply this descriptor to ~30,000 known materials curated from the Inorganic Crystal Structure Database (ICSD). Using the resulting predicted thermochemical data, we generate thousands of temperature-dependent phase diagrams to provide insights into the effects of temperature and composition on materials synthesizability and stability and to establish the temperature-dependent scale of metastability for inorganic compounds.

Original languageEnglish
Article number4168
JournalNature Communications
Volume9
Issue number1
DOIs
Publication statusPublished - Dec 1 2018

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Gibbs free energy
Inorganic compounds
inorganic compounds
chemistry
Crystalline materials
Temperature
temperature
energy
Chemical analysis
metastable state
Phase diagrams
Chemical reactions
chemical reactions
Screening
screening
Crystal structure
phase diagrams
Databases
costs
Costs and Cost Analysis

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry. / Bartel, Christopher J.; Millican, Samantha L.; Deml, Ann M.; Rumptz, John R.; Tumas, William; Weimer, Alan W.; Lany, Stephan; Stevanović, Vladan; Musgrave, Charles B.; Holder, Aaron M.

In: Nature Communications, Vol. 9, No. 1, 4168, 01.12.2018.

Research output: Contribution to journalArticle

Bartel, CJ, Millican, SL, Deml, AM, Rumptz, JR, Tumas, W, Weimer, AW, Lany, S, Stevanović, V, Musgrave, CB & Holder, AM 2018, 'Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry', Nature Communications, vol. 9, no. 1, 4168. https://doi.org/10.1038/s41467-018-06682-4
Bartel, Christopher J. ; Millican, Samantha L. ; Deml, Ann M. ; Rumptz, John R. ; Tumas, William ; Weimer, Alan W. ; Lany, Stephan ; Stevanović, Vladan ; Musgrave, Charles B. ; Holder, Aaron M. / Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry. In: Nature Communications. 2018 ; Vol. 9, No. 1.
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