Journal of Physics Condensed Matter, volume 33, issue 47, pages 475401
A novel high-pressure phase of ScN5 with higher stability predicted from first-principles calculations
Publication type: Journal Article
Publication date: 2021-09-10
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
For binary compounds of Sc-N, the stable structures and stoichiometries were studied from ambient condition to high pressure of 100 GPa, adopting CALYPSO method. The newly predictedP21/c-ScN5compound was more energetically stable under high pressureP= 62 GPa comparing with the three previously reported phases ofP1-ScN5,Cm-ScN5andC2/m-ScN5. Furthermore, the high-pressure phase ofP21/c-ScN5was dynamically stable at ambient condition, so the ambient-pressure recovery is possible. In this paper, the study suggested that the energetic polynitrides can be obtained in transition metal nitrides under high pressure. And we identified one novel 3D extended puckered poly-nitrogen network in theP21/c-ScN5structure, which is similar to theC2/m-ScN5. The decomposition ofP21/c-ScN5to ScN and N2under ambient pressure was estimated to release 5.02 eV energy per formula unit (f.u.), corresponding to 4.19 kJ g-1in energy density, which was expected to be highly exothermic. The present results can conduce to obtain more polynitrogen forms and theoretically encourages experimental discovery in these promising materials.
Top-30
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Citations by publishers
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IOP Publishing
3 publications, 50%
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Elsevier
1 publication, 16.67%
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Springer Nature
1 publication, 16.67%
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1 publication, 16.67%
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Wei S. et al. A novel high-pressure phase of ScN5 with higher stability predicted from first-principles calculations // Journal of Physics Condensed Matter. 2021. Vol. 33. No. 47. p. 475401.
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Wei S., Liu Z., Guo Y., Sun H., Chang Q., Sun Y. P. A novel high-pressure phase of ScN5 with higher stability predicted from first-principles calculations // Journal of Physics Condensed Matter. 2021. Vol. 33. No. 47. p. 475401.
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TY - JOUR
DO - 10.1088/1361-648x/ac2119
UR - https://doi.org/10.1088/1361-648x/ac2119
TI - A novel high-pressure phase of ScN5 with higher stability predicted from first-principles calculations
T2 - Journal of Physics Condensed Matter
AU - Wei, Shuli
AU - Liu, Zhipeng
AU - Guo, Yanhui
AU - Sun, Haiyang
AU - Chang, Qiang
AU - Sun, Y. P.
PY - 2021
DA - 2021/09/10 00:00:00
PB - IOP Publishing
SP - 475401
IS - 47
VL - 33
SN - 0953-8984
SN - 1361-648X
ER -
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@article{2021_Wei,
author = {Shuli Wei and Zhipeng Liu and Yanhui Guo and Haiyang Sun and Qiang Chang and Y. P. Sun},
title = {A novel high-pressure phase of ScN5 with higher stability predicted from first-principles calculations},
journal = {Journal of Physics Condensed Matter},
year = {2021},
volume = {33},
publisher = {IOP Publishing},
month = {sep},
url = {https://doi.org/10.1088/1361-648x/ac2119},
number = {47},
pages = {475401},
doi = {10.1088/1361-648x/ac2119}
}
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Wei, Shuli, et al. “A novel high-pressure phase of ScN5 with higher stability predicted from first-principles calculations.” Journal of Physics Condensed Matter, vol. 33, no. 47, Sep. 2021, p. 475401. https://doi.org/10.1088/1361-648x/ac2119.