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Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations

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Abstract

The DFT theory is used to investigate the vibration forms of ε-CL-20 by discussing the phonon DOS and infrared and Raman spectra. By observing them, the detailed vibration forms can be obtained, and the vibrations are different in the different regions. Our calculated vibrational results are consistent with previous data. In order to deeply comprehend CL-20, we also investigate the thermodynamic properties, finding that entropy, enthalpy, Debye temperature, and heat capacity are increased with the rising temperature and the vibrational free energy decreases with the increasing temperature. The εxx, εyy, and εzz are similar, which reflects the small anisotropy among [100], [010], and [001]. Moreover, it can be noticed that the major contribution for static dielectric constants originates from the electronic contribution.

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Authors and Affiliations

  1. School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Dan Hong, Han Qin, Cheng-Lu Jiang, Fu-Sheng Liu & Qi-Jun Liu

  2. Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People’s Republic of China

    Dan Hong, Han Qin, Cheng-Lu Jiang, Fu-Sheng Liu & Qi-Jun Liu

  3. Teaching and Research Group of Chemistry, College of Medical Technology, Chengdu University of Traditional Chinese Medicine, Chengdu, 610075, People’s Republic of China

    Wei Zeng

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

    Bin Tang

Authors
  1. Dan Hong
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  2. Wei Zeng
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  3. Han Qin
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  4. Cheng-Lu Jiang
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  5. Fu-Sheng Liu
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  7. Qi-Jun Liu
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Correspondence to Dan Hong or Qi-Jun Liu.

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Hong, D., Zeng, W., Qin, H. et al. Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations. J Mol Model 26, 47 (2020). https://doi.org/10.1007/s00894-020-4311-1

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  • DOI: https://doi.org/10.1007/s00894-020-4311-1

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