Journal of Physical Chemistry Letters, volume 10, issue 20, pages 6166-6173
Predictions on High-Power Trivalent Metal Pentazolate Salts
2
National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, Sichuan, China
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Publication type: Journal Article
Publication date: 2019-09-27
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.7
ISSN: 19487185, 19487185
Physical and Theoretical Chemistry
General Materials Science
Abstract
High-energy-density materials (HEDMs) have been intensively studied for their significance in fundamental sciences and practical applications. Here, using the molecular crystal structure search method based on first-principles calculations, we have predicted a series of metastable energetic trivalent metal pentazolate salts MN15 (M= Al, Ga, Sc, and Y). These compounds have high energy densities, with the highest nitrogen content among the studied nitrides so far. Pentazolate N5- molecules stack up face-to-face and form wave-like patterns in the C2221 and Cc symmetries. The strong covalent bonding and very weak noncovalent interactions with nonbonded overlaps coexist in these ionic-like structures. We find MN15 molecular structures are mechanically stable up to high temperature (∼1000 K) and ambient pressure. More importantly, these trivalent metal pentazolate salts have high detonation pressure (∼80 GPa) and velocity (∼12 km/s). Their detonation pressures exceeding that of TNT and HMX make them good candidates for high-brisance green energetic materials.
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Xia K. et al. Predictions on High-Power Trivalent Metal Pentazolate Salts // Journal of Physical Chemistry Letters. 2019. Vol. 10. No. 20. pp. 6166-6173.
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Xia K., Yuan J., ZHENG X., Liu C., Gao H., Wu Q., Sun J. Predictions on High-Power Trivalent Metal Pentazolate Salts // Journal of Physical Chemistry Letters. 2019. Vol. 10. No. 20. pp. 6166-6173.
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TY - JOUR
DO - 10.1021/acs.jpclett.9b02383
UR - https://doi.org/10.1021/acs.jpclett.9b02383
TI - Predictions on High-Power Trivalent Metal Pentazolate Salts
T2 - Journal of Physical Chemistry Letters
AU - Yuan, Jianan
AU - ZHENG, XIANXU
AU - Liu, Cong
AU - Xia, Kang
AU - Sun, Jian
AU - Gao, Hao
AU - Wu, Qiang
PY - 2019
DA - 2019/09/27 00:00:00
PB - American Chemical Society (ACS)
SP - 6166-6173
IS - 20
VL - 10
SN - 1948-7185
SN - 1948-7185
ER -
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@article{2019_Xia,
author = {Jianan Yuan and XIANXU ZHENG and Cong Liu and Kang Xia and Jian Sun and Hao Gao and Qiang Wu},
title = {Predictions on High-Power Trivalent Metal Pentazolate Salts},
journal = {Journal of Physical Chemistry Letters},
year = {2019},
volume = {10},
publisher = {American Chemical Society (ACS)},
month = {sep},
url = {https://doi.org/10.1021/acs.jpclett.9b02383},
number = {20},
pages = {6166--6173},
doi = {10.1021/acs.jpclett.9b02383}
}
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Xia, Kang, et al. “Predictions on High-Power Trivalent Metal Pentazolate Salts.” Journal of Physical Chemistry Letters, vol. 10, no. 20, Sep. 2019, pp. 6166-6173. https://doi.org/10.1021/acs.jpclett.9b02383.