Physical Chemistry Chemical Physics, volume 24, issue 9, pages 5738-5747
Pressure-stabilized polymerization of nitrogen in manganese nitrides at ambient and high pressures
Shifeng Niu
1, 2
,
Dan Xu
1, 2
,
Haiyan Li
1, 2
,
Zhen Yao
1
,
Shuang Liu
2
,
Shijie Liu
1
,
Chunguang Zhai
1, 2
,
Kuo Hu
1, 2
,
Xuhan Shi
3, 4
,
Peng Wang
1, 2
,
Bingbing Liu
1, 2
3
Aviation University of Air Force, Changchun, 130022, P. R. China
|
4
Aviation University of Air Force, Changchun, P. R. China
|
Publication type: Journal Article
Publication date: 2022-02-22
Journal:
Physical Chemistry Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q2
Impact factor: 3.3
ISSN: 14639076, 14639084
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Two stable high-pressure phases (C2/m-MnN4 and P1̄-MnN4) and four metastable phases (P4/mmm-MnN4, P1̄-MnN5, C2/m-MnN6 and P1̄-MnN8) are proposed by using ab initio evolutionary simulations. Besides the reported quasi-diatomic molecule N2, the armchair chain and S-like chain, the N4 ring and N22 ring are firstly reported in the P4/mmm-MnN4 and P1̄-MnN5 phases. A detailed study is performed on the energetic properties, mechanical properties and stability of these polynitrogen structures. Ab initio molecular dynamics simulations show that P1̄-MnN4 and P1̄-MnN5 can be quenched down to ambient conditions, and large decomposition energy barriers result in the high decomposition temperatures of P1̄-MnN4 (2000 K) and P1̄-MnN5 (3000 K). Interestingly, P4/mmm-MnN4 with the N4 ring exhibits outstanding mechanical properties, including high incompressibility, high hardness, uniform strength in the 2-D direction and excellent ductility. Strong N-N covalent bond and weak Mn-N ionic bond interactions are observed in the predicted Mn-N compounds, and the charge transfer between the Mn and N atoms provides an important contribution to the stabilization of polymeric N-structures. All the proposed structures are metallic phases. Our results provide a deep understanding of the chemistry of transition metal polynitrides under pressure and encourage experimental synthesis of these new manganese polynitrides in future.
Top-30
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3 publications, 23.08%
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3 publications, 23.08%
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3 publications, 23.08%
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1 publication, 7.69%
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1 publication, 7.69%
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1 publication, 7.69%
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- We do not take into account publications without a DOI.
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Niu S. et al. Pressure-stabilized polymerization of nitrogen in manganese nitrides at ambient and high pressures // Physical Chemistry Chemical Physics. 2022. Vol. 24. No. 9. pp. 5738-5747.
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Niu S., Xu D., Li H., Yao Z., Liu S., Liu S., Zhai C., Hu K., Shi X., Wang P., Liu B. Pressure-stabilized polymerization of nitrogen in manganese nitrides at ambient and high pressures // Physical Chemistry Chemical Physics. 2022. Vol. 24. No. 9. pp. 5738-5747.
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TY - JOUR
DO - 10.1039/d1cp03068j
UR - https://doi.org/10.1039/d1cp03068j
TI - Pressure-stabilized polymerization of nitrogen in manganese nitrides at ambient and high pressures
T2 - Physical Chemistry Chemical Physics
AU - Niu, Shifeng
AU - Xu, Dan
AU - Li, Haiyan
AU - Liu, Shuang
AU - Zhai, Chunguang
AU - Hu, Kuo
AU - Shi, Xuhan
AU - Wang, Peng
AU - Liu, Bingbing
AU - Yao, Zhen
AU - Liu, Shijie
PY - 2022
DA - 2022/02/22 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 5738-5747
IS - 9
VL - 24
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2022_Niu,
author = {Shifeng Niu and Dan Xu and Haiyan Li and Shuang Liu and Chunguang Zhai and Kuo Hu and Xuhan Shi and Peng Wang and Bingbing Liu and Zhen Yao and Shijie Liu},
title = {Pressure-stabilized polymerization of nitrogen in manganese nitrides at ambient and high pressures},
journal = {Physical Chemistry Chemical Physics},
year = {2022},
volume = {24},
publisher = {Royal Society of Chemistry (RSC)},
month = {feb},
url = {https://doi.org/10.1039/d1cp03068j},
number = {9},
pages = {5738--5747},
doi = {10.1039/d1cp03068j}
}
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Niu, Shifeng, et al. “Pressure-stabilized polymerization of nitrogen in manganese nitrides at ambient and high pressures.” Physical Chemistry Chemical Physics, vol. 24, no. 9, Feb. 2022, pp. 5738-5747. https://doi.org/10.1039/d1cp03068j.