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

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.

Authors:

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

; Stevanović, Vladan; Musgrave, Charles B.;

Publication Date:: Tue Oct 09 00:00:00 EDT 2018

Research Org.:: 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 Org.:: 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

OSTI Identifier:: 1619800

Alternate Identifier(s):: OSTI ID: 1478313

Report Number(s):: NREL/JA-5K00-72642
Journal ID: ISSN 2041-1723; 4168; PII: 6682

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

Resource Type:: Published Article

Journal Name:: Nature Communications

Additional Journal Information:: Journal Name: Nature Communications Journal Volume: 9 Journal Issue: 1; Journal ID: ISSN 2041-1723

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 36 MATERIALS SCIENCE; statistics; theory and computation; Gibbs energy; materials chemistry

Citation Formats


                    Bartel, Christopher J., Millican, Samantha L., Deml, Ann M., Rumptz, John R., Tumas, William, Weimer, Alan W., Lany, Stephan, Stevanović, Vladan, Musgrave, Charles B., and Holder, Aaron M. Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry.  United Kingdom: N. p., 2018. 
Web.  doi:10.1038/s41467-018-06682-4.

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                    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.  United Kingdom.  https://doi.org/10.1038/s41467-018-06682-4

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                    Bartel, Christopher J., Millican, Samantha L., Deml, Ann M., Rumptz, John R., Tumas, William, Weimer, Alan W., Lany, Stephan, Stevanović, Vladan, Musgrave, Charles B., and Holder, Aaron M. Tue .  
"Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry".  United Kingdom.  https://doi.org/10.1038/s41467-018-06682-4.

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@article{osti_1619800,

  title        = {Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry},

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

  abstractNote = {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.},

  doi          = {10.1038/s41467-018-06682-4},

  journal      = {Nature Communications},

  number       = 1,

  volume       = 9,

  place        = {United Kingdom},

  year         = {Tue Oct 09 00:00:00 EDT 2018},

  month        = {Tue Oct 09 00:00:00 EDT 2018}

}

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

Abstract

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journal, July 1995

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journal, December 2015

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journal, September 1999

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