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 () and Aaron M. Holder ()
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Christopher J. Bartel: University of Colorado
Samantha L. Millican: University of Colorado
Ann M. Deml: Colorado School of Mines
John R. Rumptz: University of Colorado
William Tumas: National Renewable Energy Laboratory
Alan W. Weimer: University of Colorado
Stephan Lany: National Renewable Energy Laboratory
Vladan Stevanović: Colorado School of Mines
Charles B. Musgrave: University of Colorado
Aaron M. Holder: University of Colorado

Nature Communications, 2018, vol. 9, issue 1, 1-10

Abstract: 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.

Date: 2018
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-06682-4

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DOI: 10.1038/s41467-018-06682-4

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