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. 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.
| Original language | English |
|---|---|
| Pages (from-to) | 732-739 |
| Number of pages | 8 |
| Journal | Nature materials |
| Volume | 18 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Jul 1 2019 |
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ASJC Scopus subject areas
- Chemistry(all)
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
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A map of the inorganic ternary metal nitrides. / 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.
In: Nature materials, Vol. 18, No. 7, 01.07.2019, p. 732-739.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A map of the inorganic ternary metal nitrides
AU - Sun, Wenhao
AU - Bartel, Christopher J.
AU - Arca, Elisabetta
AU - Bauers, Sage R.
AU - Matthews, Bethany
AU - Orvañanos, Bernardo
AU - Chen, Bor Rong
AU - Toney, Michael F.
AU - Schelhas, Laura T.
AU - Tumas, William
AU - Tate, Janet
AU - Zakutayev, Andriy
AU - Lany, Stephan
AU - Holder, Aaron M.
AU - Ceder, Gerbrand
PY - 2019/7/1
Y1 - 2019/7/1
N2 - 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.
AB - 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.
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U2 - 10.1038/s41563-019-0396-2
DO - 10.1038/s41563-019-0396-2
M3 - Article
C2 - 31209391
AN - SCOPUS:85067561130
VL - 18
SP - 732
EP - 739
JO - Nature Materials
JF - Nature Materials
SN - 1476-1122
IS - 7
ER -