Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
Year: 2018
Type: article
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.
Source: Nature Communications
Authors: 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
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $6,990
Awards: G14908310, NSF/DOE Solar Hydrogen Fuel: Accelerated Discovery of Advanced RedOx Materials for Solar Thermal Water Splitting to Produce Renewable Hydrogen, G1723423531, G2167359065, G3531395809, G3883580859, G399272915, G4264009824, G4296566939, G440252240, G4785159920, G4855464208, COMPUTATIONALLY ACCELERATED DISCOVERY AND EXPERIMENTAL DEMONSTRATION OF HIGH-PERFORMANCE MATERIALS FOR ADVANCED SOLAR THERMOCHEMICAL HYDROGEN PRODUCTION, G566293355, Automated Search for Materials for Ammonia Synthesis and Water Splitting, G645873479, G6747608258, G6796042841, G6824066979, G6833669413, G7021897321, G7228291849, G7626931543, G8142658735, G834333836, G944719100
OpenAlex ID: W2803425041