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

Author

Listed:
  • Christopher J. Bartel

    (University of Colorado)

  • Samantha L. Millican

    (University of Colorado)

  • Ann M. Deml

    (Colorado School of Mines
    National Renewable Energy Laboratory)

  • 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
    National Renewable Energy Laboratory)

  • Charles B. Musgrave

    (University of Colorado
    National Renewable Energy Laboratory
    University of Colorado)

  • Aaron M. Holder

    (University of Colorado
    National Renewable Energy Laboratory)

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.

Suggested Citation

  • 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, 2018. "Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry," Nature Communications, Nature, vol. 9(1), pages 1-10, December.
  • Handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-06682-4
    DOI: 10.1038/s41467-018-06682-4
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    Cited by:

    1. Guanjian Cheng & Xin-Gao Gong & Wan-Jian Yin, 2022. "Crystal structure prediction by combining graph network and optimization algorithm," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    2. Nathan J. Szymanski & Pragnay Nevatia & Christopher J. Bartel & Yan Zeng & Gerbrand Ceder, 2023. "Autonomous and dynamic precursor selection for solid-state materials synthesis," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
    3. Jiaqi Cao & Yuansheng Shi & Aosong Gao & Guangyuan Du & Muhtar Dilxat & Yongfei Zhang & Mohang Cai & Guoyu Qian & Xueyi Lu & Fangyan Xie & Yang Sun & Xia Lu, 2024. "Hierarchical Li electrochemistry using alloy-type anode for high-energy-density Li metal batteries," Nature Communications, Nature, vol. 15(1), pages 1-13, December.

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