Open Access
Matter and Radiation at Extremes, volume 7, issue 3, pages 38402
High-energy-density metal nitrides with armchair chains
Publication type: Journal Article
Publication date: 2022-04-08
Journal:
Matter and Radiation at Extremes
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.1
ISSN: 24682047, 2468080X
Atomic and Molecular Physics, and Optics
Electrical and Electronic Engineering
Nuclear and High Energy Physics
Nuclear Energy and Engineering
Abstract
Polymeric nitrogen has attracted much attention owing to its possible application as an environmentally safe high-energy-density material. Based on a crystal structure search method accelerated by the use of machine learning and graph theory and on first-principles calculations, we predict a series of metal nitrides with chain-like polynitrogen ( P21-AlN6, P21-GaN6, P-1-YN6, and P4/ mnc-TiN8), all of which are estimated to be energetically stable below 40.8 GPa. Phonon calculations and ab initio molecular dynamics simulations at finite temperature suggest that these nitrides are dynamically stable. We find that the nitrogen in these metal nitrides can polymerize into two types of poly-[Formula: see text] chains, in which the π electrons are either extended or localized. Owing to the presence of the polymerized N4 chains, these metal nitrides can store a large amount of chemical energy, which is estimated to range from 4.50 to 2.71 kJ/g. Moreover, these compounds have high detonation pressures and detonation velocities, exceeding those of conventional explosives such as TNT and HMX.
Top-30
Citations by journals
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Fundamental Research
1 publication, 7.69%
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Materials Advances
1 publication, 7.69%
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Ceramics International
1 publication, 7.69%
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Inorganic Chemistry
1 publication, 7.69%
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National Science Review
1 publication, 7.69%
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Chinese Physics B
1 publication, 7.69%
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Energetic Materials Frontiers
1 publication, 7.69%
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Matter and Radiation at Extremes
1 publication, 7.69%
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Journal of Chemical Physics
1 publication, 7.69%
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Journal of Physical Chemistry C
1 publication, 7.69%
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Physical Review Research
1 publication, 7.69%
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Russian Chemical Reviews
1 publication, 7.69%
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Journal of the American Chemical Society
1 publication, 7.69%
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1
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Citations by publishers
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1
2
3
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Elsevier
3 publications, 23.08%
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American Chemical Society (ACS)
3 publications, 23.08%
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American Institute of Physics (AIP)
2 publications, 15.38%
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Royal Society of Chemistry (RSC)
1 publication, 7.69%
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Oxford University Press
1 publication, 7.69%
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IOP Publishing
1 publication, 7.69%
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American Physical Society (APS)
1 publication, 7.69%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 7.69%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Yuan J. et al. High-energy-density metal nitrides with armchair chains // Matter and Radiation at Extremes. 2022. Vol. 7. No. 3. p. 38402.
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Yuan J., Xia K., Ding C., Wang X., Lu Q., Sun J. High-energy-density metal nitrides with armchair chains // Matter and Radiation at Extremes. 2022. Vol. 7. No. 3. p. 38402.
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TY - JOUR
DO - 10.1063/5.0087168
UR - https://doi.org/10.1063/5.0087168
TI - High-energy-density metal nitrides with armchair chains
T2 - Matter and Radiation at Extremes
AU - Yuan, Jianan
AU - Xia, Kang
AU - Ding, Chi
AU - Wang, Xiaomeng
AU - Lu, Qing
AU - Sun, Jian
PY - 2022
DA - 2022/04/08 00:00:00
PB - American Institute of Physics (AIP)
SP - 38402
IS - 3
VL - 7
SN - 2468-2047
SN - 2468-080X
ER -
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@article{2022_Yuan,
author = {Jianan Yuan and Kang Xia and Chi Ding and Xiaomeng Wang and Qing Lu and Jian Sun},
title = {High-energy-density metal nitrides with armchair chains},
journal = {Matter and Radiation at Extremes},
year = {2022},
volume = {7},
publisher = {American Institute of Physics (AIP)},
month = {apr},
url = {https://doi.org/10.1063/5.0087168},
number = {3},
pages = {38402},
doi = {10.1063/5.0087168}
}
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Yuan, Jianan, et al. “High-energy-density metal nitrides with armchair chains.” Matter and Radiation at Extremes, vol. 7, no. 3, Apr. 2022, p. 38402. https://doi.org/10.1063/5.0087168.
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