Physica B: Condensed Matter, volume 617, pages 413139
An energetic phase of ZnN6 at ambient conditions
Shishan Xin
1, 2
,
Dianchen Du
3
,
Fangxu Wang
3
,
Rui Qi
3
,
Qinglin Wang
4
,
Xiao-Liang Zhao
1
,
Jianfu Li
2, 5
,
Dongjiang Yang
1
,
Hongyang Zhu
3
,
Xiaoli Wang
2, 5
Publication type: Journal Article
Publication date: 2021-09-01
Journal:
Physica B: Condensed Matter
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.8
ISSN: 09214526
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Electrical and Electronic Engineering
Abstract
The properties of ZnN 6 has been studied under high pressure using first-principles calculations. Three high-pressure phases, metallic Cm phase, semiconductor P 1, and polymeric nitrogen I 4 1 md phases, have been observed at 2.3 GPa, 28 GPa, and 98 GPa, respectively. Through theoretical calculations indicate that the I 4 1 md phase is thermodynamically stable at 0 GPa, while the Cm phase and P 1 phase are not stable until the pressure of 20 GPa. Under the action of pressure, nitrogen atoms in the I 4 1 md phase form a new network structure. There is a certain charge transfer between zinc atoms and nitrogen atoms, thus forming the interaction between anions and cations, which also determines the stability of the I 4 1 md phase. Moreover, the N atom is in the sp 2 and sp 3 hybridization. The energy density of the I 4 1 md phase is about 4.70 kJ/g, which determines that it can be regarded as a promising HEDMs candidate.
Top-30
Citations by journals
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Chinese Physics B
2 publications, 50%
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Journal of Physics Condensed Matter
1 publication, 25%
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Russian Chemical Reviews
1 publication, 25%
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Citations by publishers
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3
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IOP Publishing
3 publications, 75%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 25%
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1
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3
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- We do not take into account publications without a DOI.
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- Statistics recalculated weekly.
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Xin S. et al. An energetic phase of ZnN6 at ambient conditions // Physica B: Condensed Matter. 2021. Vol. 617. p. 413139.
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Xin S., Du D., Wang F., Qi R., Wang Q., Zhao X., Li J., Yang D., Zhu H., Wang X. An energetic phase of ZnN6 at ambient conditions // Physica B: Condensed Matter. 2021. Vol. 617. p. 413139.
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TY - JOUR
DO - 10.1016/j.physb.2021.413139
UR - https://doi.org/10.1016/j.physb.2021.413139
TI - An energetic phase of ZnN6 at ambient conditions
T2 - Physica B: Condensed Matter
AU - Xin, Shishan
AU - Du, Dianchen
AU - Wang, Fangxu
AU - Qi, Rui
AU - Wang, Qinglin
AU - Zhao, Xiao-Liang
AU - Li, Jianfu
AU - Yang, Dongjiang
AU - Zhu, Hongyang
AU - Wang, Xiaoli
PY - 2021
DA - 2021/09/01 00:00:00
PB - Elsevier
SP - 413139
VL - 617
SN - 0921-4526
ER -
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@article{2021_Xin,
author = {Shishan Xin and Dianchen Du and Fangxu Wang and Rui Qi and Qinglin Wang and Xiao-Liang Zhao and Jianfu Li and Dongjiang Yang and Hongyang Zhu and Xiaoli Wang},
title = {An energetic phase of ZnN6 at ambient conditions},
journal = {Physica B: Condensed Matter},
year = {2021},
volume = {617},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/j.physb.2021.413139},
pages = {413139},
doi = {10.1016/j.physb.2021.413139}
}