Ultrahigh strength of cage-like polymeric nitrogen surpassing diamond under high pressure

Liang Hui; Wang Di; Xu Rui; Chen Hao; Zhou Dan; Zhang Yunwei; Li Quan

doi:10.1063/5.0296196

Volume 11 Issue 1

Jan. 2026

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Liang Hui, Wang Di, Xu Rui, Chen Hao, Zhou Dan, Zhang Yunwei, Li Quan. Ultrahigh strength of cage-like polymeric nitrogen surpassing diamond under high pressure[J]. Matter and Radiation at Extremes, 2026, 11(1): 017802. doi: 10.1063/5.0296196

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Liang Hui, Wang Di, Xu Rui, Chen Hao, Zhou Dan, Zhang Yunwei, Li Quan. Ultrahigh strength of cage-like polymeric nitrogen surpassing diamond under high pressure[J]. Matter and Radiation at Extremes, 2026, 11(1): 017802. doi: 10.1063/5.0296196

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Ultrahigh strength of cage-like polymeric nitrogen surpassing diamond under high pressure

doi: 10.1063/5.0296196

Liang Hui^{1, 2
,},
Wang Di^1
,,
Xu Rui^{1, 2},
Chen Hao³,
Zhou Dan^{3
,
,},
Zhang Yunwei^{2, 4
,
,
,},
Li Quan^{1
,
,
,}

1.
State Key Laboratory of High Pressure and Superhard Materials, and Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China
2.
School of Physics, Sun Yat-Sen University, Guangzhou 510275, China
3.
School of Physics, Changchun University of Science and Technology, Changchun 130022, China
4.
Guangdong Provincial Key Laboratory of Magnetoelectric Physics and Devices, Sun Yat-sen University, Guangzhou 510275, China

More Information

Corresponding author: a)Authors to whom correspondence should be addressed: zhoudan@cust.edu.cn; zhangyunw@mail.sysu.edu.cn; and liquan777@jlu.edu.cn
Received Date: 2025-08-13
Accepted Date: 2025-10-16

Available Online: 2026-01-01

Publish Date: 2026-01-01

Abstract

Abstract

We report first-principles predictions of a cage-like polymeric nitrogen phase (cage-N) composed of interlocked N₁₀ clusters stabilized by mixed sp²/sp³ hybridization. Under high pressure, cage-N exhibits exceptional mechanical performance, including an ideal compressive strength of 343 GPa at a pressure of 300 GPa, ∼33% higher than that of diamond. This ultrahigh strength arises from the synergistic interplay between its three-dimensional covalent framework and hybridized bonding topology, which enables isotropic stress accommodation and dynamic electronic rearrangement. These results establish cage-N as a promising non-carbon ultrahard material and provide a bonding-driven route toward designing superhard frameworks under extreme conditions.

Conflict of Interest
The authors have no conflicts to disclose.
Hui Liang: Formal analysis (equal); Investigation (equal); Writing – original draft (equal). Di Wang: Formal analysis (equal); Investigation (equal); Writing – original draft (equal). Rui Xu: Investigation (equal). Hao Chen: Investigation (equal). Dan Zhou: Conceptualization (equal); Supervision (equal); Writing – review & editing (equal). Yunwei Zhang: Conceptualization (equal); Supervision (equal); Writing – review & editing (equal). Quan Li: Conceptualization (equal); Supervision (equal); Writing – review & editing (equal).
Author Contributions
The data that support the findings of this study are available from the corresponding authors upon reasonable request.

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References(57)

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