Journal of Physics Condensed Matter, volume 34, issue 23, pages 235702
Novel polymerization of nitrogen in zinc nitrides at high pressures
Publication type: Journal Article
Publication date: 2022-04-04
Journal:
Journal of Physics Condensed Matter
Quartile SCImago
Q2
Quartile WOS
Q3
Impact factor: 2.7
ISSN: 09538984, 1361648X
Condensed Matter Physics
General Materials Science
Abstract
Nitrogen-rich compounds containing polynitrogen are attractive candidates for high-energy-density materials. In this work, using first-principles calculations and a particle swarm optimization structural search method, four novel nitrogen-rich structures are predicted at high pressures, i.e., two ZnN3 phases with the same space group P1 (low-pressure phase LP-ZnN3 and high-pressure phase HP-ZnN3), Cmm2-ZnN5 and Pcc2-ZnN6, the energy density are estimated to be 1.41 kJ g−1, 1.88 kJ g−1, 4.07 kJ g−1, and 2.60 kJ g−1, respectively. LP-ZnN3 (54–72 GPa) and HP-ZnN3 (above 72 GPa) have the lowest enthalpies in all known ZnN3 phases, and the N6 chains in LP-ZnN3 polymerize into infinite nitrogen chains in HP-ZnN3 at 72 GPa, showing a narrow-band-gap-semiconductor to metallic phase transition. Interestingly, P1-ZnN3 has a superconducting transition temperature of 6.2 K at 50 GPa and 16.3 K at 100 GPa. In Cmm2-ZnN5 and Pcc2-ZnN6, nitrogen atoms polymerize into three-dimensional network structures and network layers under high pressures. Those predicted structures may enrich the phase diagram of high-pressure zinc nitrides, and provide clues for synthesis and exploration of novel stable polymeric nitrogen.
Top-30
Citations by journals
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Chinese Physics B
1 publication, 25%
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Journal Physics D: Applied Physics
1 publication, 25%
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Energetic Materials Frontiers
1 publication, 25%
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Russian Chemical Reviews
1 publication, 25%
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Citations by publishers
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2
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IOP Publishing
2 publications, 50%
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Elsevier
1 publication, 25%
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Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 25%
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Du H., Guo W. Novel polymerization of nitrogen in zinc nitrides at high pressures // Journal of Physics Condensed Matter. 2022. Vol. 34. No. 23. p. 235702.
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Du H., Guo W. Novel polymerization of nitrogen in zinc nitrides at high pressures // Journal of Physics Condensed Matter. 2022. Vol. 34. No. 23. p. 235702.
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TY - JOUR
DO - 10.1088/1361-648x/ac5e76
UR - https://doi.org/10.1088/1361-648x/ac5e76
TI - Novel polymerization of nitrogen in zinc nitrides at high pressures
T2 - Journal of Physics Condensed Matter
AU - Du, Huifang
AU - Guo, Wei
PY - 2022
DA - 2022/04/04 00:00:00
PB - IOP Publishing
SP - 235702
IS - 23
VL - 34
SN - 0953-8984
SN - 1361-648X
ER -
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@article{2022_Du,
author = {Huifang Du and Wei Guo},
title = {Novel polymerization of nitrogen in zinc nitrides at high pressures},
journal = {Journal of Physics Condensed Matter},
year = {2022},
volume = {34},
publisher = {IOP Publishing},
month = {apr},
url = {https://doi.org/10.1088/1361-648x/ac5e76},
number = {23},
pages = {235702},
doi = {10.1088/1361-648x/ac5e76}
}
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Du, Huifang, and Wei Guo. “Novel polymerization of nitrogen in zinc nitrides at high pressures.” Journal of Physics Condensed Matter, vol. 34, no. 23, Apr. 2022, p. 235702. https://doi.org/10.1088/1361-648x/ac5e76.