Computational Materials Science, volume 236, pages 112849
Stable pressure-stabilized polymeric nitrogen in nitrogen-rich YNx (x = 6, 7) compounds
Publication type: Journal Article
Publication date: 2024-03-01
Journal:
Computational Materials Science
Quartile SCImago
Q1
Quartile WOS
Q3
Impact factor: 3.3
ISSN: 09270256
General Chemistry
General Physics and Astronomy
General Materials Science
Mechanics of Materials
Computational Mathematics
General Computer Science
Abstract
As shown in recent years, introducing exogenous elements (M) into nitrogen materials under pressure can form new multi-nitrogen structures (MNx) which are more stable and have milder synthesis conditions than pure nitrogen structures. We used the structure prediction software to search for the optimized components of transition metal yttrium nitrogen compounds, as well as for the stable crystal structures, by changing the chemical ratio and pressure conditions. We have predicted the six structures of yttrium nitrogen compounds: P1¯-YN4, C2/m-YN5, YN6 (C2/c phase, C2/m phase, P1¯ phase) and P1¯-YN7 under high pressure conditions, among them, the C2/c-YN6 and P1¯-YN7 are newly discovered in this paper. It was found that C2/c-YN6 and P1¯-YN7 can be synthesized by YN + N2 at high pressure. Molecular dynamics calculations show that the two structures are stable at high temperature. The structure analysis shows that the nitrogen atoms in the two structures are connected alternately by nitrogen single bond and nitrogen double bond, which is beneficial to energy storage of the structure. The energy density of these two structures is comparable to that of TATB and RDX, and the explosive velocity and explosive pressure are higher than those of TNT and HMX, so these two structures could be used as potential high energy density materials. The predicted structures of C2/c-YN6 and P1¯-YN7 may provide new clues for synthesis and exploration of novel stable polymeric nitrogen.
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Russian Chemical Reviews
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 100%
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Gao X. et al. Stable pressure-stabilized polymeric nitrogen in nitrogen-rich YNx (x = 6, 7) compounds // Computational Materials Science. 2024. Vol. 236. p. 112849.
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Gao X., Wei S., Guo Y. R., Yin G., Chang Q., Sun Y. P. Stable pressure-stabilized polymeric nitrogen in nitrogen-rich YNx (x = 6, 7) compounds // Computational Materials Science. 2024. Vol. 236. p. 112849.
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TY - JOUR
DO - 10.1016/j.commatsci.2024.112849
UR - https://doi.org/10.1016/j.commatsci.2024.112849
TI - Stable pressure-stabilized polymeric nitrogen in nitrogen-rich YNx (x = 6, 7) compounds
T2 - Computational Materials Science
AU - Gao, Xinlei
AU - Wei, Shuli
AU - Guo, Y R
AU - Yin, Guowei
AU - Chang, Qiang
AU - Sun, Y. P.
PY - 2024
DA - 2024/03/01 00:00:00
PB - Elsevier
SP - 112849
VL - 236
SN - 0927-0256
ER -
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@article{2024_Gao,
author = {Xinlei Gao and Shuli Wei and Y R Guo and Guowei Yin and Qiang Chang and Y. P. Sun},
title = {Stable pressure-stabilized polymeric nitrogen in nitrogen-rich YNx (x = 6, 7) compounds},
journal = {Computational Materials Science},
year = {2024},
volume = {236},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.commatsci.2024.112849},
pages = {112849},
doi = {10.1016/j.commatsci.2024.112849}
}