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.

doi:10.1038/s41467-018-06682-4

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

Journal Article · Tue Oct 09 00:00:00 EDT 2018 · Nature Communications

DOI:https://doi.org/10.1038/s41467-018-06682-4· OSTI ID:1619800

Bartel, Christopher J.; Millican, Samantha L.; Deml, Ann M.; Rumptz, John R.; Tumas, William; Weimer, Alan W.;

; Stevanović, Vladan; Musgrave, Charles B.;

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office (HFTO)

Grant/Contract Number:: AC36-08GO28308; EE0008088

OSTI ID:: 1619800

Alternate ID(s):: OSTI ID: 1478313

Report Number(s):: NREL/JA-5K00-72642; 4168; PII: 6682

Journal Information:: Nature Communications, Journal Name: Nature Communications Vol. 9 Journal Issue: 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

Citation Metrics:

Cited by: 117 works

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