Pressure-induced high-energy-density and superhard Be–C–O compounds

Zhu Jinming; Bao Kuo; Wang Zhaoqing; Qin Yuan; Yu Hongyu; Cui Tian

doi:10.1063/5.0301255

Volume 11 Issue 2

Mar. 2026

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Zhu Jinming, Bao Kuo, Wang Zhaoqing, Qin Yuan, Yu Hongyu, Cui Tian. Pressure-induced high-energy-density and superhard Be–C–O compounds[J]. Matter and Radiation at Extremes, 2026, 11(2): 027802. doi: 10.1063/5.0301255

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Zhu Jinming, Bao Kuo, Wang Zhaoqing, Qin Yuan, Yu Hongyu, Cui Tian. Pressure-induced high-energy-density and superhard Be–C–O compounds[J]. Matter and Radiation at Extremes, 2026, 11(2): 027802. doi: 10.1063/5.0301255

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Pressure-induced high-energy-density and superhard Be–C–O compounds

doi: 10.1063/5.0301255

Zhu Jinming^1
,,
Bao Kuo^{1
,
,
,},
Wang Zhaoqing¹,
Qin Yuan¹,
Yu Hongyu¹,
Cui Tian^{1, 2
,
,}

1.
State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
2.
Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

More Information

Corresponding author: a)Authors to whom correspondence should be addressed: baokuo@jlu.edu.cn and cuitian@nbu.edu.cn
Received Date: 2025-09-07
Accepted Date: 2025-12-01

Available Online: 2026-05-11

Publish Date: 2026-03-01

Abstract

Abstract

Light element compounds under high pressure display intriguing properties and applications, owing to their diverse bonding patterns and crystalline structures. However, the system of ternary Be–C–O compounds under high pressure, as the lightest representative of the IIA–IVA–VIA family, remains largely unexplored. Using a machine-learning-accelerated crystal structure search and first-principles calculations, Be–C–O phase diagrams are investigated at pressures ranging from 0 to 100 GPa. Four ternary compounds are proposed to be stable at corresponding pressures: BeCO₃, Be₂CO₄, Be₂C₄O₃, and BeC₄O₂. Analyses of electronic structure and chemical bonding further reveal how the structural diversity of these compounds is induced. Remarkably, Be₂C₄O₃ and BeC₄O₂ are recoverable to ambient conditions and possess both high energy density and high hardness. The volumetric energy densities of Be₂C₄O₃ and BeC₄O₂ could approach 9.03 and 7.94 kJ/cm³, respectively. The Vickers hardnesses of Be₂C₄O₃ and BeC₄O₂ are found to be close to 39.58 and 51.57 GPa, respectively. These findings demonstrate the structural and functional diversity of Be–C–O compounds under high pressure, providing guidance for further exploration of the IIA–IVA–VIA compounds.

Conflict of Interest
The authors have no conflicts to disclose.
Author Contributions
Jinming Zhu: Data curation (lead); Writing – original draft (lead). Kuo Bao: Conceptualization (equal); Writing – review & editing (equal). Zhaoqing Wang: Formal analysis (lead). Yuan Qin: Investigation (lead). Hongyu Yu: Methodology (lead). Tian Cui: Supervision (equal).
The data that support the findings of this study are available from the corresponding authors upon reasonable request.

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