Synthesis and Stability of High-Energy-Density Niobium Nitrides under High-Pressure Conditions
High-energy-density materials (HEDMs) are crucial in various applications, from energy storage to defense technologies. Transition metal polynitrides are promising candidates for HEDMs. Using single-crystal synchrotron X-ray diffraction, we investigated the crystal structures of niobium nitride, specifically Nb<sub>2</sub>N<sub>3</sub> and NbN<sub>2</sub>, under high-pressure conditions of up to 86 GPa. At higher pressures, niobium polynitrides NbN<sub>4</sub> and NbN<sub>5</sub> were observed to be stable from 100 to 120 GPa, which feature low-order nitrogen bonding. The low-order bonded nitrogen in NbN<sub>4</sub> and NbN<sub>5</sub> forms multiple polynitrogen anions at megabar pressure ranges. In the Nb-N system, we observed an increasing coordination number of metal-nitrogen as pressure increased. These structures were supported by density functional theory (DFT) calculations and Raman spectroscopy.
Authors
- Alexander F. Goncharov (ORCID: https://orcid.org/0000-0002-6422-8819)
- Vitali B. Prakapenka (ORCID: https://orcid.org/0000-0001-9270-2330)
- A. Steele (ORCID: https://orcid.org/0000-0001-9643-2841)
- Timofey Fedotenko (ORCID: https://orcid.org/0000-0002-4602-2059)
- Mohamed Mézouar (ORCID: https://orcid.org/0000-0001-5336-544X)
- Stella Chariton (ORCID: https://orcid.org/0000-0001-5522-0498)
- Iskander G. Batyrev (ORCID: https://orcid.org/0000-0001-9759-5888)
- Elena A. Bykova (ORCID: https://orcid.org/0000-0001-8652-024X)
- Huawei Chen (ORCID: https://orcid.org/0000-0001-8463-6855)
- GARBARINO Gaston Leonel (ORCID: https://orcid.org/0000-0003-4780-9520)
- Maxim Bykov (ORCID: https://orcid.org/0000-0003-0248-1728)
- Konstantin V. Glazyrin (ORCID: https://orcid.org/0000-0002-5296-9265)
- Lukas Brüning (ORCID: https://orcid.org/0000-0002-3119-4464)
- Mohammad F. Mahmood
Institutions
- Goethe University Frankfurt (DE)
- Howard University (US)
- DEVCOM Army Research Laboratory (US)
- Carnegie Institution for Science (US)
- Deutsches Elektronen-Synchrotron DESY (DE)
- European Synchrotron Radiation Facility (FR)
- United States Army Combat Capabilities Development Command (US)
- University of Chicago (US)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2024-12-21
- DOI
- https://doi.org/10.1021/acs.inorgchem.4c03331
- Citations
- 4
- Primary Topic
- Metal and Thin Film Mechanics
- Type
- article
- Field-Weighted Citation Impact
- 1.08
Funders
- Carnegie Institution for Science
- Deutsche Forschungsgemeinschaft
- European Research Council
- Division of Materials Research