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

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...

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Bibliographic Details
Published in:Journal of molecular modeling 2019-03, Vol.25 (3), p.63-9, Article 63
Main Authors: Qin, Han, Shi, Meng-Fan, Feng, Zhi-Jie, Zhang, Peng-Fei, Guo, Xiang, Chen, Xiao-Yu, Liu, Fu-Sheng, Tang, Bin, Liu, Qi-Jun
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Crystal structure
Density functional theory
HMX
Molecular Medicine
Original Paper
Pressure
Theoretical and Computational Chemistry
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Summary: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.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-019-3947-1