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New Journal of Physics, volume 24, issue 8, pages 83015

Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN₆ and ScN₇ under modest pressure

Yanhui Guo ¹

Shuli Wei ²

Zhipeng Liu ²

Haiyang Sun ²

Guowei Yin ²

Shiju Chen ²

Ziyue Yu ²

Qiang Chang ²

Y. P. Sun ²

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Shandong University of Technology, No. 266 Xincun West Road, Zhangdian District, Zibo, Shandong, 255049, CHINA |

School of Physics and Optoelectronic Engineering, Shandong University of Technology, 250049, People’s Republic of China |

Publication type: Journal Article

Publication date: 2022-08-01

IOP Publishing

Journal: New Journal of Physics

Quartile SCImago

Quartile WOS

Impact factor: 3.3

ISSN: 13672630

DOI: 10.1088/1367-2630/ac8443

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General Physics and Astronomy

Abstract

Materials under high pressure usually exhibit unique chemical and physical properties. Polynitrogen compounds have received widespread attention as potential high energy density materials. This paper uses CALYPSO crystal structure prediction method to study the structures of ScN₆ and ScN₇ in 0–100 GPa. Theoretical calculations show that ScN₆ is thermodynamically stable above 80 GPa, while ScN₇ is thermodynamically stable from 30 GPa to 90 GPa. Furthermore, ScN₇ is metastable under ambient conditions, demonstrating that it can be quenched to ambient conditions after high pressure synthesis. The P 1 ¯ -ScN₆ is a three-dimensional extended fold multi-nitrogen network, and the P 1 ¯ -ScN₇ contains a five-membered ring and a curved N4 molecular unit. Both P 1 ¯ -ScN₆ and P 1 ¯ -ScN₇ contain a lot of N–N single bonds and N=N double bonds. The energy densities of P 1 ¯ -ScN₆ and P 1 ¯ -ScN₇ are 3.97 kJ g⁻¹ and 3.12 kJ g⁻¹, respectively. The detonation velocity and detonation pressure of the P 1 ¯ -ScN₆ phase and P 1 ¯ -ScN₇ phase are also higher than that of TNT. Excellent energy storage properties and detonation performance show that they can be used as potential high-energy materials. These results opened up a new way for the synthesis of nitrogen-rich compounds.

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Guo Y. et al. Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN6 and ScN7 under modest pressure // New Journal of Physics. 2022. Vol. 24. No. 8. p. 83015.

GOST all authors (up to 50) Copy

Guo Y., Wei S., Liu Z., Sun H., Yin G., Chen S., Yu Z., Chang Q., Sun Y. P. Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN6 and ScN7 under modest pressure // New Journal of Physics. 2022. Vol. 24. No. 8. p. 83015.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1088/1367-2630/ac8443

UR - https://doi.org/10.1088/1367-2630/ac8443

TI - Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN6 and ScN7 under modest pressure

T2 - New Journal of Physics

AU - Guo, Yanhui

AU - Wei, Shuli

AU - Liu, Zhipeng

AU - Sun, Haiyang

AU - Yin, Guowei

AU - Chen, Shiju

AU - Yu, Ziyue

AU - Chang, Qiang

AU - Sun, Y. P.

PY - 2022

DA - 2022/08/01 00:00:00

PB - IOP Publishing

SP - 83015

IS - 8

VL - 24

SN - 1367-2630

ER -

BibTex |

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BibTex Copy

@article{2022_Guo,

author = {Yanhui Guo and Shuli Wei and Zhipeng Liu and Haiyang Sun and Guowei Yin and Shiju Chen and Ziyue Yu and Qiang Chang and Y. P. Sun},

title = {Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN6 and ScN7 under modest pressure},

journal = {New Journal of Physics},

year = {2022},

volume = {24},

publisher = {IOP Publishing},

month = {aug},

url = {https://doi.org/10.1088/1367-2630/ac8443},

number = {8},

pages = {83015},

doi = {10.1088/1367-2630/ac8443}

}

MLA

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MLA Copy

Guo, Yanhui, et al. “Polymerization of nitrogen in two theoretically predicted high-energy compounds ScN6 and ScN7 under modest pressure.” New Journal of Physics, vol. 24, no. 8, Aug. 2022, p. 83015. https://doi.org/10.1088/1367-2630/ac8443.

Found error?

Publisher

IOP Publishing

Journal

New Journal of Physics

Quartile SCImago

Quartile WOS

Impact factor

3.3

ISSN

13672630 (Electronic)