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.
journal_name
Nat Communjournal_title
Nature communicationsauthors
Bartel CJ,Millican SL,Deml AM,Rumptz JR,Tumas W,Weimer AW,Lany S,Stevanović V,Musgrave CB,Holder AMdoi
10.1038/s41467-018-06682-4subject
Has Abstractpub_date
2018-10-09 00:00:00pages
4168issue
1issn
2041-1723pii
10.1038/s41467-018-06682-4journal_volume
9pub_type
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