High-Energy Density and Superhard Nitrogen-Rich B-N Compounds
Abstract
The pressure-induced transformation of diatomic nitrogen into nonmolecular polymeric phases may produce potentially useful high-energy-density materials. Here, we combine first-principles calculations with structure searching to predict a new class of nitrogen-rich boron nitrides with a stoichiometry of that are stable or metastable relative to solid and -BN at ambient pressure. The most stable phase at ambient pressure has a layered structure ( ) containing hexagonal layers sandwiched with intercalated freely rotating molecules. At 15 GPa, a three-dimensional structure with single N-N bonds becomes the most stable. This pressure is much lower than that required for triple-to-single bond transformation in pure solid nitrogen (110 GPa). More importantly, is metastable, and can be recovered under ambient conditions. Its energy density of makes it a possible high-energy-density material. In addition, stress-strain calculations estimate a Vicker’s hardness of . Structure searching reveals a new clathrate sodalitelike BN structure that is metastable under ambient conditions.
- Authors:
-
- Jiangsu Normal Univ. (China); Univ. of Saskatchewan, Saskatoon, SK (Canada)
- Jiangsu Normal Univ. (China)
- Univ. of Saskatchewan, Saskatoon, SK (Canada); Carnegie Inst. of Washington, Washington, DC (United States)
- Univ. of Saskatchewan, Saskatoon, SK (Canada)
- Univ. of Saskatchewan, Saskatoon, SK (Canada); Jilin Univ., Changchun (China)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); National Natural Science Foundation of China (NSFC); National Science Foundation (NSF)
- OSTI Identifier:
- 1371036
- Alternate Identifier(s):
- OSTI ID: 1213943
- Grant/Contract Number:
- SC0001057; NA-00006; SC-0001057
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 115; Journal Issue: 10; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Li, Yinwei, Hao, Jian, Liu, Hanyu, Lu, Siyu, and Tse, John S. High-Energy Density and Superhard Nitrogen-Rich B-N Compounds. United States: N. p., 2015.
Web. doi:10.1103/PhysRevLett.115.105502.
Li, Yinwei, Hao, Jian, Liu, Hanyu, Lu, Siyu, & Tse, John S. High-Energy Density and Superhard Nitrogen-Rich B-N Compounds. United States. https://doi.org/10.1103/PhysRevLett.115.105502
Li, Yinwei, Hao, Jian, Liu, Hanyu, Lu, Siyu, and Tse, John S. Thu .
"High-Energy Density and Superhard Nitrogen-Rich B-N Compounds". United States. https://doi.org/10.1103/PhysRevLett.115.105502. https://www.osti.gov/servlets/purl/1371036.
@article{osti_1371036,
title = {High-Energy Density and Superhard Nitrogen-Rich B-N Compounds},
author = {Li, Yinwei and Hao, Jian and Liu, Hanyu and Lu, Siyu and Tse, John S.},
abstractNote = {The pressure-induced transformation of diatomic nitrogen into nonmolecular polymeric phases may produce potentially useful high-energy-density materials. Here, we combine first-principles calculations with structure searching to predict a new class of nitrogen-rich boron nitrides with a stoichiometry of B3N5 that are stable or metastable relative to solid N2 and h-BN at ambient pressure. The most stable phase at ambient pressure has a layered structure (h-B3N5) containing hexagonal B3N3 layers sandwiched with intercalated freely rotating N2 molecules. At 15 GPa, a three-dimensional C2221 structure with single N-N bonds becomes the most stable. This pressure is much lower than that required for triple-to-single bond transformation in pure solid nitrogen (110 GPa). More importantly, C2221-B3N5 is metastable, and can be recovered under ambient conditions. Its energy density of ~3.44kJ/g makes it a possible high-energy-density material. In addition, stress-strain calculations estimate a Vicker’s hardness of ~44GPa. Structure searching reveals a new clathrate sodalitelike BN structure that is metastable under ambient conditions.},
doi = {10.1103/PhysRevLett.115.105502},
journal = {Physical Review Letters},
number = 10,
volume = 115,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2015},
month = {Thu Sep 03 00:00:00 EDT 2015}
}
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