Journal of Physics Condensed Matter, volume 35, issue 35, pages 355701

High nitrogen polymer in silver polynitrides

Dongxue Wang 1
Dan Xu 1
Bo Jin 1
Lei Miao 1
Han Liu 2
Jiaguo Yu 3
Yang I Li 4
Shuang Liu 2
Zhen Yao 5
Shifeng Niu 6
Peng Wang 1
Publication typeJournal Article
Publication date2023-06-01
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor2.7
ISSN09538984, 1361648X
Condensed Matter Physics
General Materials Science
Abstract

The Ag–N system is enriched by proposing four polymeric structures in first-principles calculations at high-pressure. The proposed P-1-AgN2 and P21/c-AgN2 not only break the new record in the polymeric configuration of MN2 compound, but also in the energy density. In the MN2 stoichiometric ratio, the infinite armchair-antiarmchair chain and the layered polymer structure are reported for the first time in P-1-AgN2 and P21/c-AgN2, indicating that the highly polymerized structure can also be formed in nitrides with low nitrogen content at high pressure. The mechanism of structure evolution behaviors of AgN2 under pressure is revealed by the analysis of atomic orbital hybridization. Meanwhile, the high energy densities are obtained in P-1-AgN2 (1.76 kJ g−1) and P21/c-AgN2 (2.01 kJ g−1) compared to all the reported MN2 nitrides. In addition, the infinite band-shaped structure and infinite curve layer structure are obtained in P-1-AgN5 and C2/m-AgN6, respectively. The energy densities of P-1-AgN5 (3.82 kJ g−1) and C2/m-AgN6 (4.51 kJ g−1) are comparable to or larger than that of TNT (4.3 kJ g−1). Moreover, P-1-AgN2, P21/c-AgN2, P-1-AgN5, and C2/m-AgN6 exhibit excellent explosive performance in terms of detonation velocity and detonation pressure.

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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
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Elsevier
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Wang D. et al. High nitrogen polymer in silver polynitrides // Journal of Physics Condensed Matter. 2023. Vol. 35. No. 35. p. 355701.
GOST all authors (up to 50) Copy
Wang D., Xu D., Jin B., Miao L., Liu H., Yu J., Li Y. I., Liu S., Yao Z., Niu S., Wang P. High nitrogen polymer in silver polynitrides // Journal of Physics Condensed Matter. 2023. Vol. 35. No. 35. p. 355701.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1088/1361-648x/acd0fa
UR - https://doi.org/10.1088/1361-648x/acd0fa
TI - High nitrogen polymer in silver polynitrides
T2 - Journal of Physics Condensed Matter
AU - Liu, Han
AU - Wang, Dongxue
AU - Xu, Dan
AU - Jin, Bo
AU - Miao, Lei
AU - Yu, Jiaguo
AU - Li, Yang I
AU - Liu, Shuang
AU - Yao, Zhen
AU - Niu, Shifeng
AU - Wang, Peng
PY - 2023
DA - 2023/06/01 00:00:00
PB - IOP Publishing
SP - 355701
IS - 35
VL - 35
SN - 0953-8984
SN - 1361-648X
ER -
BibTex |
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BibTex Copy
@article{2023_Wang,
author = {Han Liu and Dongxue Wang and Dan Xu and Bo Jin and Lei Miao and Jiaguo Yu and Yang I Li and Shuang Liu and Zhen Yao and Shifeng Niu and Peng Wang},
title = {High nitrogen polymer in silver polynitrides},
journal = {Journal of Physics Condensed Matter},
year = {2023},
volume = {35},
publisher = {IOP Publishing},
month = {jun},
url = {https://doi.org/10.1088/1361-648x/acd0fa},
number = {35},
pages = {355701},
doi = {10.1088/1361-648x/acd0fa}
}
MLA
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MLA Copy
Wang, Dongxue, et al. “High nitrogen polymer in silver polynitrides.” Journal of Physics Condensed Matter, vol. 35, no. 35, Jun. 2023, p. 355701. https://doi.org/10.1088/1361-648x/acd0fa.
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