A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions

  • Sheng-Hai Zhu
  • Han QinEmail author
  • Wei Zeng
  • Ying-Meng Cai
  • Xu-Yang Jin
  • Yu-Hang Wang
  • Fu-Sheng Liu
  • Bin Tang
  • Qi-Jun LiuEmail author
Original Paper


The structural parameters, Raman/IR spectra, and vibrational and thermodynamic properties of α-RDX and γ-RDX were investigated by performing first-principles calculations using the CASTEP program. The obtained structural parameters and vibrational frequencies of the internal modes of α-RDX are consistent with previous results. The vibrational bands of γ-RDX in the region 300–3113 cm−1 were assigned to vibrational modes for the first time. Furthermore, the thermodynamic properties of α-RDX and γ-RDX were calculated, including the constant-volume specific heat Cv, entropy S, Helmholtz free energy F, enthalpy H, and Gibbs free energy G.


First-principles calculations RDX Vibrational properties Thermodynamic properties 



This work was supported by the National Natural Science Foundation of China (grant no. 11574254), the twelfth personalized experimental project of Southwest Jiaotong University (grant no. GX201812140), the Fundamental Research Funds for the Central Universities (grant no. 2682019LK07, 2018GF08), the fund of the State Key Laboratory of Solidification Processing in NWPU (grant no. SKLSP201843), the Doctoral Innovation Fund Program of Southwest Jiaotong University (grant no. D-CX201735), and the Doctoral Students Top-notch Innovative Talent Cultivation of Southwest Jiaotong University.


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.School of Physical Science and Technology, Southwest Jiaotong UniversityKey Laboratory of Advanced Technologies of Materials, Ministry of Education of ChinaChengduPeople’s Republic of China
  2. 2.Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and TechnologySouthwest Jiaotong UniversityChengduPeople’s Republic of China
  3. 3.Teaching and Research Group of Chemistry, College of Medical TechnologyChengdu University of Traditional Chinese MedicineChengduPeople’s Republic of China
  4. 4.State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi’anPeople’s Republic of China

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