Science China: Physics, Mechanics and Astronomy, volume 64, issue 1, publication number 218211
High-energy-density pentazolate salts: CaN10 and BaN10
Publication type: Journal Article
Publication date: 2020-09-08
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 6.4
ISSN: 16747348
General Physics and Astronomy
Abstract
The search for high energy density materials (HEDMs) in polymeric nitrogen compounds has gained considerable attention. Previous theoretical predictions and experiments have revealed that metal ions can be used to stabilize the pentazolate (N 5 − ) anion. In this work, by employing a machine learning-accelerated crystal structure searching method and first-principles calculations, we found that the new pentazolate salts, CaN10 and BaN10, are energetically favorable at high pressures. Phonon dispersion calculations reveal that they are quenchable at ambient pressure. Ab initio molecular dynamics simulations verify their dynamic stability at finite temperature. Bader charge and electron localization function illustrates that alkaline earth atoms serve as electron donors, contributing to the stability of N5 rings. Bonding calculations reveal covalent bonds between nitrogen atoms and weak interactions between N5 rings. Similar to other pentazolate salts, these polymeric nitrides have high energy densities of approximately 2.35 kJ/g for CaN10 and 1.32 kJ/g for BaN10. The predictions of CaN10 and BaN10 structures indicate that these salts are potential candidates for green nitrogen-rich HEDMs.
Top-30
Citations by journals
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Matter and Radiation at Extremes
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Chinese Physics Letters
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Inorganic Chemistry
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Journal of Physical Chemistry C
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Journal of Physics Condensed Matter
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Computational Materials Science
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Chinese Journal of Physics
2 publications, 7.14%
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International Journal of Molecular Sciences
1 publication, 3.57%
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Science China: Physics, Mechanics and Astronomy
1 publication, 3.57%
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Fundamental Research
1 publication, 3.57%
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Materials Science in Semiconductor Processing
1 publication, 3.57%
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New Journal of Physics
1 publication, 3.57%
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Physica Status Solidi (B): Basic Research
1 publication, 3.57%
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Physica Status Solidi - Rapid Research Letters
1 publication, 3.57%
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Journal of Physical Chemistry Letters
1 publication, 3.57%
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National Science Review
1 publication, 3.57%
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Journal of Chemical Physics
1 publication, 3.57%
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Results in Physics
1 publication, 3.57%
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Advanced Intelligent Systems
1 publication, 3.57%
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Physical Review Research
1 publication, 3.57%
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Russian Chemical Reviews
1 publication, 3.57%
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Citations by publishers
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Elsevier
7 publications, 25%
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IOP Publishing
5 publications, 17.86%
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American Chemical Society (ACS)
5 publications, 17.86%
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American Institute of Physics (AIP)
3 publications, 10.71%
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Wiley
3 publications, 10.71%
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 3.57%
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Science in China Press
1 publication, 3.57%
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Oxford University Press
1 publication, 3.57%
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American Physical Society (APS)
1 publication, 3.57%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 3.57%
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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 pentazolate salts: CaN10 and BaN10 // Science China: Physics, Mechanics and Astronomy. 2020. Vol. 64. No. 1. 218211
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Yuan J., Kang X., Wu J., Sun J. High-energy-density pentazolate salts: CaN10 and BaN10 // Science China: Physics, Mechanics and Astronomy. 2020. Vol. 64. No. 1. 218211
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TY - JOUR
DO - 10.1007/s11433-020-1595-2
UR - https://doi.org/10.1007/s11433-020-1595-2
TI - High-energy-density pentazolate salts: CaN10 and BaN10
T2 - Science China: Physics, Mechanics and Astronomy
AU - Yuan, Jianan
AU - Kang, Xia
AU - Wu, Juefei
AU - Sun, Jian
PY - 2020
DA - 2020/09/08 00:00:00
PB - Science in China Press
IS - 1
VL - 64
SN - 1674-7348
ER -
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@article{2020_Yuan,
author = {Jianan Yuan and Xia Kang and Juefei Wu and Jian Sun},
title = {High-energy-density pentazolate salts: CaN10 and BaN10},
journal = {Science China: Physics, Mechanics and Astronomy},
year = {2020},
volume = {64},
publisher = {Science in China Press},
month = {sep},
url = {https://doi.org/10.1007/s11433-020-1595-2},
number = {1},
doi = {10.1007/s11433-020-1595-2}
}