IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v9y2018i1d10.1038_s41467-018-06682-4.html
   My bibliography  Save this article

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
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-018-06682-4
    File Function: Abstract
    Download Restriction: no
    File URL: https://libkey.io/10.1038/s41467-018-06682-4?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    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.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-06682-4. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.