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.
Highlights
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability
Despite the variations of composition and structure exhibited by different inorganic crystalline compounds, G(T) behaves remarkably over a wide range of materials (Fig. 1a)
Open materials databases are populated with millions of DFTcalculated total energies and formation enthalpies which have been used extensively for the design and discovery of new materials
Summary
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. 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 apply this descriptor to ~30,000 known materials curated from the Inorganic Crystal Structure Database (ICSD). We apply this descriptor to ~30,000 unique crystalline solids tabulated in the Inorganic Crystal Structure Database (ICSD) to generate the most comprehensive thermochemical data of inorganic materials to date
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