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Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at)

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Abstract

Context and results

6-Azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at) is a promising green energetic material, which meets the development requirements of environment-friendly explosives. By discussing the relationship between lattice parameters and pressure, it is found that the compression ratio indicates anisotropy of compressibility. And bond lengths get shorter under pressure, resulting in stronger intermolecular bonds. The N3 group rotates under pressure. And then, the optical properties basically change regularly with the change of pressure. As the pressure increases, the absorption range widens. In the low energy interval, it shows transparency, and then with the increase of energy and pressure, it shows better optical activity. With the increase of pressure and energy, the absorption coefficient increases, representing that the optical activity becomes high. Finally, according to the analysis of mechanical properties, 3at exhibited brittle behavior at 0 GPa and 100 GPa, while at 10 to 90 GPa, the values of ν and B/G are malleable.

Computational and theoretical techniques

Based on density functional theory, the crystal parameters, electronic properties, optical properties, and elastic and mechanical properties of 3at under different pressures were studied theoretically. The GGA-PW91+OBS method was used to calculate the physical parameters under pressure, such as lattice parameters, energy band structures, dielectric function, refractive index, absorption coefficient, and elastic constants. Physical properties under (3at) pressure are predicted.

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Data availability

Data is available on request from the authors.

Code availability

N/A.

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Funding

This work was supported by the National Natural Science Foundation of China (Grant No. 12072299), the Sichuan Science and Technology Development Project (Grant No. 2021ZYD0027), and the Original Scientific Research Instrument and Equipment Development Project of Southwest Jiaotong University (Grant No. XJ2021KJZK055).

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Authors and Affiliations

  1. Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Hong-Yan Li, Yi-Hua Du, Zhi-Xin Bai, Fu-Sheng Liu & Qi-Jun Liu

  2. Xi’an Modern Chemistry Research Institute, Xi’an, 710065, People’s Republic of China

    Ding Wei

  3. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Zheng-Tang Liu

Authors
  1. Hong-Yan Li
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  2. Ding Wei
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  5. Zhi-Xin Bai
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  6. Fu-Sheng Liu
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  7. Qi-Jun Liu
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Contributions

Hong-Yan Li: data curation, formal analysis, investigation, and writing—original draft.

Ding Wei: conceptualization.

Yi-Hua Du: methodology and writing—review and editing.

Zheng-Tang Liu: methodology and software.

Zhi-Xin Bai: conceptualization, investigation, supervision, and writing—review and editing.

Fu-Sheng Liu: conceptualization, investigation, and supervision.

Qi-Jun Liu: conceptualization, investigation, resources, and writing—review and editing.

Corresponding authors

Correspondence to Zhi-Xin Bai, Fu-Sheng Liu or Qi-Jun Liu.

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On behalf of, and having obtained permission from, all the authors, I declare the following:

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All authors have been personally and actively involved in substantive work leading to the report and will hold themselves jointly and individually responsible for its content.

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Li, HY., Wei, D., Du, YH. et al. Effects of pressure on structural, electronic, optical, and mechanical properties of nitrogen-rich energetic material: 6-azido-8-nitrotetrazolo[1,5-b]pyridazine-7-amine (3at). J Mol Model 29, 43 (2023). https://doi.org/10.1007/s00894-022-05440-0

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