Physical Chemistry Chemical Physics, volume 24, issue 3, pages 1830-1839
High-pressure phases of a Mn–N system
1
Institute of Chemical Materials, China Academy of Engineering Physics, P. O. Box 919-311, Mianyang, Sichuan, China
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Publication type: Journal Article
Publication date: 2022-01-01
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
Highly compressed extended states of light elemental solids have emerged recently as a novel group of energetic materials. The application of these materials is seriously limited by the energy-safety contradiction, because the material with high energy density is highly metastable and can hardly be recovered under ambient conditions. Recently, it has been found that high-energy density transition metal polynitrides could be synthesized at ∼100 GPa and recovered at ∼20 GPa. Inspired by these findings, we have studied a high-pressure Mn-N system from the aspects of structure, stability, phase transition, energy density and electronic structure theoretically for the first time. The results reveal that MnN4_P1̄ consisting of [N4]∞2- is thermodynamically stable at 36.9-100 GPa, dynamically stable at 0 GPa and has a noticeably high volumetric energy density of 15.71 kJ cm-3. Upon decompression, this structure will transform to MnN4_C2/m with the transition barrier declining sharply at 5-10 GPa due to the switching of transition pathways. Hence, we propose MnN4_P1̄ as a potential energetic material that is synthesizable above 40 GPa and recoverable until 10 GPa.
Top-30
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Citations by publishers
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1 publication, 14.29%
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Jiao F. et al. High-pressure phases of a Mn–N system // Physical Chemistry Chemical Physics. 2022. Vol. 24. No. 3. pp. 1830-1839.
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Jiao F., Huang X., Zhang C., Xie W. High-pressure phases of a Mn–N system // Physical Chemistry Chemical Physics. 2022. Vol. 24. No. 3. pp. 1830-1839.
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TY - JOUR
DO - 10.1039/d1cp04386b
UR - https://doi.org/10.1039/d1cp04386b
TI - High-pressure phases of a Mn–N system
T2 - Physical Chemistry Chemical Physics
AU - Jiao, Fangbao
AU - Zhang, Chaoyang
AU - Xie, Weiyu
AU - Huang, Xin
PY - 2022
DA - 2022/01/01 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 1830-1839
IS - 3
VL - 24
SN - 1463-9076
SN - 1463-9084
ER -
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@article{2022_Jiao,
author = {Fangbao Jiao and Chaoyang Zhang and Weiyu Xie and Xin Huang},
title = {High-pressure phases of a Mn–N system},
journal = {Physical Chemistry Chemical Physics},
year = {2022},
volume = {24},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/d1cp04386b},
number = {3},
pages = {1830--1839},
doi = {10.1039/d1cp04386b}
}
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Jiao, Fangbao, et al. “High-pressure phases of a Mn–N system.” Physical Chemistry Chemical Physics, vol. 24, no. 3, Jan. 2022, pp. 1830-1839. https://doi.org/10.1039/d1cp04386b.