Journal of Physics Condensed Matter, volume 35, issue 8, pages 85701

Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials

Huapeng Cai

Xin Wang

Yueshao Zheng

Xingxing Jiang

Jiang Zeng

Yexin Feng

Ke-Qiu Chen

Publication type: Journal Article

Publication date: 2022-12-20

IOP Publishing

Journal: Journal of Physics Condensed Matter

Quartile SCImago

Quartile WOS

Impact factor: 2.7

ISSN: 09538984, 1361648X

DOI: 10.1088/1361-648x/aca861

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Condensed Matter Physics

General Materials Science

Abstract

To explore high-energy-density materials, intense attention has been focused on how to stabilize the N–N bond in nitrogen-rich compounds. Here, we report several stable phases of erbium–nitrogen compounds ErN _x as high-energy-density materials. Specifically, the phase diagrams of stable high-pressure structures Immm-ErN₂, C2-ErN₃, P 1 ˉ -ErN₄, and P 1 ˉ -ErN₆, are theoretically studied by combining first-principles calculation with particle swarm optimization algorithm. In these erbium–nitrogen compounds, the N–N bonds are stabilized as diatomic quasi-molecule N₂, helical-like nitrogen chains, armchair nitrogen chains, and armchair–anti-armchair nitrogen chains, respectively. Among them, the P 1 ˉ -ErN₆ harbors excellent stability at high thermal up to 1000 K. More importantly, the P 1 ˉ -ErN₆ has outstanding explosive performance with high-energy-density of 1.30 kJ g⁻¹, detonation velocity of 10.87 km s⁻¹, and detonation pressure of 812.98 kbar, which shows its promising application prospect as high-energy-density materials.

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Cai H. et al. Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials // Journal of Physics Condensed Matter. 2022. Vol. 35. No. 8. p. 85701.

GOST all authors (up to 50) Copy

Cai H., Wang X., Zheng Y., Jiang X., Zeng J., Feng Y., Chen K. Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials // Journal of Physics Condensed Matter. 2022. Vol. 35. No. 8. p. 85701.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1088/1361-648x/aca861

UR - https://doi.org/10.1088/1361-648x/aca861

TI - Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials

T2 - Journal of Physics Condensed Matter

AU - Cai, Huapeng

AU - Wang, Xin

AU - Zheng, Yueshao

AU - Jiang, Xingxing

AU - Zeng, Jiang

AU - Feng, Yexin

AU - Chen, Ke-Qiu

PY - 2022

DA - 2022/12/20 00:00:00

PB - IOP Publishing

SP - 85701

IS - 8

VL - 35

SN - 0953-8984

SN - 1361-648X

ER -

BibTex |

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BibTex Copy

@article{2022_Cai,

author = {Huapeng Cai and Xin Wang and Yueshao Zheng and Xingxing Jiang and Jiang Zeng and Yexin Feng and Ke-Qiu Chen},

title = {Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials},

journal = {Journal of Physics Condensed Matter},

year = {2022},

volume = {35},

publisher = {IOP Publishing},

month = {dec},

url = {https://doi.org/10.1088/1361-648x/aca861},

number = {8},

pages = {85701},

doi = {10.1088/1361-648x/aca861}

}

MLA

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MLA Copy

Cai, Huapeng, et al. “Prediction of erbium–nitrogen compounds as high-performance high-energy-density materials.” Journal of Physics Condensed Matter, vol. 35, no. 8, Dec. 2022, p. 85701. https://doi.org/10.1088/1361-648x/aca861.

Found error?

Publisher

IOP Publishing

Journal

Journal of Physics Condensed Matter

Quartile SCImago

Quartile WOS

Impact factor

2.7

ISSN

09538984 (Print)
1361648X (Electronic)

Profiles

Chen, Ke-Qiu