A map of the inorganic ternary metal nitrides.

Autor: Sun W; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. wenhaosun@lbl.gov., Bartel CJ; Department of Chemical and Biological Engineering, University of Colorado, Boulder, CO, USA., Arca E; National Renewable Energy Laboratory, Golden, CO, USA., Bauers SR; National Renewable Energy Laboratory, Golden, CO, USA., Matthews B; Department of Physics, Oregon State University, Corvallis, OR, USA., Orvañanos B; Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA., Chen BR; SLAC National Accelerator Laboratory, Menlo Park, CA, USA., Toney MF; SLAC National Accelerator Laboratory, Menlo Park, CA, USA., Schelhas LT; SLAC National Accelerator Laboratory, Menlo Park, CA, USA., Tumas W; National Renewable Energy Laboratory, Golden, CO, USA., Tate J; Department of Physics, Oregon State University, Corvallis, OR, USA., Zakutayev A; National Renewable Energy Laboratory, Golden, CO, USA., Lany S; National Renewable Energy Laboratory, Golden, CO, USA., Holder AM; Department of Chemical and Biological Engineering, University of Colorado, Boulder, CO, USA. Aaron.Holder@colorado.edu.; National Renewable Energy Laboratory, Golden, CO, USA. Aaron.Holder@colorado.edu., Ceder G; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.; Department of Materials Science and Engineering, UC Berkeley, Berkeley, CA, USA.
Jazyk: angličtina
Zdroj: Nature materials [Nat Mater] 2019 Jul; Vol. 18 (7), pp. 732-739. Date of Electronic Publication: 2019 Jun 17.
DOI: 10.1038/s41563-019-0396-2
Abstrakt: Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation-from which we experimentally realized seven new Zn- and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity and covalency of solid-state bonding from the density functional theory (DFT)-computed electron density, we reveal the complex interplay between chemistry, composition and electronic structure in governing large-scale stability trends in ternary nitride materials.
Databáze: MEDLINE
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