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Cordell, Jacob J.; Pucurimay, Linda; Schnepf, Rekha R.; Levy-Wendt, Ben L.; Toney, Michael F.; Tucker, Garritt J.; Lany, Stephan; Tamboli, Adele C. (, Journal of Materials Research)
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Bartel, Christopher J.; Weimer, Alan W.; Lany, Stephan; Musgrave, Charles B.; Holder, Aaron M. (, npj Computational Materials)
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Bartel, Christopher J.; Millican, Samantha L.; Deml, Ann M.; Rumptz, John R.; Tumas, William; Weimer, Alan W.; Lany, Stephan; Stevanović, Vladan; Musgrave, Charles B.; Holder, Aaron M. (, Nature Communications)Abstract The Gibbs energy,G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role,Ghas 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 predictGfor 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.more » « less
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Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav; Fornari, Marco; Marzari, Nicola; Takeuchi, Ichiro; Green, Martin L; et al (, Journal of Physics D: Applied Physics)
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