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Influences of pressure on structural and electronic properties of four types of HMX

  • Han QinEmail author
  • Meng-Fan Shi
  • Zhi-Jie Feng
  • Peng-Fei Zhang
  • Xiang Guo
  • Xiao-Yu Chen
  • Fu-Sheng Liu
  • Bin Tang
  • Qi-Jun LiuEmail author
Original Paper

Abstract

The crystal and electronic structures of four polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from 0 to 30 GPa were investigated by using density functional theory. The obtained structural parameters based on the GGA-PBE+TS calculations are in agreement with experimental results at ambient pressure. As the pressure increases, the volumes of the four types of HMX decrease monotonically and the band gaps gradually decrease without any significant discontinuity. Moreover, the peaks of the density of states become lower and the bandwidths become broader, which indicate that the hybridizations become strong under pressure. From the results, we suggest that the impact sensitivity for HMX becomes more and more sensitive with increasing pressure.

Keywords

HMX Sensitivity First-principles calculations 

Notes

Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant No. 11574254), the 12th personalized experiment project of Southwest Jiaotong University (Grant No. GX201812140), the Fundamental Research Funds for the Central Universities (Grant No. 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.Key Laboratory of Advanced Technologies of Materials, Ministry of Education of ChinaSchool of Physical Science and Technology, Southwest Jiaotong UniversityChengduPeople’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.State Key Laboratory of Solidification ProcessingNorthwestern Polytechnical UniversityXi’anPeople’s Republic of China

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