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High-energy-density pentazolate salts: CaN10 and BaN10

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Abstract

The search for high energy density materials (HEDMs) in polymeric nitrogen compounds has gained considerable attention. Previous theoretical predictions and experiments have revealed that metal ions can be used to stabilize the pentazolate (N −5 ) anion. In this work, by employing a machine learning-accelerated crystal structure searching method and first-principles calculations, we found that the new pentazolate salts, CaN10 and BaN10, are energetically favorable at high pressures. Phonon dispersion calculations reveal that they are quenchable at ambient pressure. Ab initio molecular dynamics simulations verify their dynamic stability at finite temperature. Bader charge and electron localization function illustrates that alkaline earth atoms serve as electron donors, contributing to the stability of N5 rings. Bonding calculations reveal covalent bonds between nitrogen atoms and weak interactions between N5 rings. Similar to other pentazolate salts, these polymeric nitrides have high energy densities of approximately 2.35 kJ/g for CaN10 and 1.32 kJ/g for BaN10. The predictions of CaN10 and BaN10 structures indicate that these salts are potential candidates for green nitrogen-rich HEDMs.

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Authors and Affiliations

  1. National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing, 210093, China

    JiaNan Yuan, Kang Xia, JueFei Wu & Jian Sun

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  1. JiaNan Yuan
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  2. Kang Xia
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  3. JueFei Wu
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  4. Jian Sun
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Corresponding author

Correspondence to Jian Sun.

Additional information

Jian Sun gratefully acknowledges the financial support from the National Key R&D Program of China (Grant No. 2016YFA0300404), the National Natural Science Foundation of China (Grant Nos. 11974162, and 11834006), and the Fundamental Research Funds for the Central Universities. Kang Xia acknowledges the financial support from the Project funded by China Postdoctoral Science Foundation (Grant No. 2019M651767). The calculations were carried out using supercomputers at the High Performance Computing Center of Collaborative Innovation Center of Advanced Microstructures, the High Performance Supercomputing Center of Nanjing University, “Tianhe-2” at National Supercomputer Center-Guangzhou.

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Yuan, J., Xia, K., Wu, J. et al. High-energy-density pentazolate salts: CaN10 and BaN10. Sci. China Phys. Mech. Astron. 64, 218211 (2021). https://doi.org/10.1007/s11433-020-1595-2

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