A map of the inorganic ternary metal nitrides
Abstract
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. As a result, 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.
- Authors:
-
[1];
[6];
[6];
[4];
[3];
[3];
[7];
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Univ. of Colorado, Boulder, CO (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Oregon State Univ., Corvallis, OR (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1574332
- Alternate Identifier(s):
- OSTI ID: 1542766; OSTI ID: 1602843
- Report Number(s):
- NREL/JA-5K00-72591
Journal ID: ISSN 1476-1122; ark:/13030/qt428233vs
- Grant/Contract Number:
- AC02-05CH11231; AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nature Materials
- Additional Journal Information:
- Journal Volume: 18; Journal Issue: 7; Journal ID: ISSN 1476-1122
- Publisher:
- Springer Nature - Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; chemical bonding; density functional theory; solid-state chemistry; structure prediction; thermodynamics
Citation Formats
Sun, Wenhao, Bartel, Christopher J., Arca, Elisabetta, Bauers, Sage R., Matthews, Bethany, Orvañanos, Bernardo, Chen, Bor-Rong, Toney, Michael F., Schelhas, Laura T., Tumas, William, Tate, Janet, Zakutayev, Andriy, Lany, Stephan, Holder, Aaron M., and Ceder, Gerbrand. A map of the inorganic ternary metal nitrides. United States: N. p., 2019.
Web. doi:10.1038/s41563-019-0396-2.
Sun, Wenhao, Bartel, Christopher J., Arca, Elisabetta, Bauers, Sage R., Matthews, Bethany, Orvañanos, Bernardo, Chen, Bor-Rong, Toney, Michael F., Schelhas, Laura T., Tumas, William, Tate, Janet, Zakutayev, Andriy, Lany, Stephan, Holder, Aaron M., & Ceder, Gerbrand. A map of the inorganic ternary metal nitrides. United States. https://doi.org/10.1038/s41563-019-0396-2
Sun, Wenhao, Bartel, Christopher J., Arca, Elisabetta, Bauers, Sage R., Matthews, Bethany, Orvañanos, Bernardo, Chen, Bor-Rong, Toney, Michael F., Schelhas, Laura T., Tumas, William, Tate, Janet, Zakutayev, Andriy, Lany, Stephan, Holder, Aaron M., and Ceder, Gerbrand. Mon .
"A map of the inorganic ternary metal nitrides". United States. https://doi.org/10.1038/s41563-019-0396-2. https://www.osti.gov/servlets/purl/1574332.
@article{osti_1574332,
title = {A map of the inorganic ternary metal nitrides},
author = {Sun, Wenhao and Bartel, Christopher J. and Arca, Elisabetta and Bauers, Sage R. and Matthews, Bethany and Orvañanos, Bernardo and Chen, Bor-Rong and Toney, Michael F. and Schelhas, Laura T. and Tumas, William and Tate, Janet and Zakutayev, Andriy and Lany, Stephan and Holder, Aaron M. and Ceder, Gerbrand},
abstractNote = {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. As a result, 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.},
doi = {10.1038/s41563-019-0396-2},
journal = {Nature Materials},
number = 7,
volume = 18,
place = {United States},
year = {Mon Jun 17 00:00:00 EDT 2019},
month = {Mon Jun 17 00:00:00 EDT 2019}
}
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Works referencing / citing this record:
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