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Title: Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

A detailed study of structural, electronic, and thermodynamic properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/1,3-dimethyl-2-imidazolidinone (DMI) cocrystal under the hydrostatic pressure of 0–100 GPa was performed by using dispersion-corrected density functional theory (DFT-D) method. The calculated crystal structure is in reasonable agreement with the experimental data at the ambient pressure. Based on the analysis of lattice constants, bond lengths, bond angles, and dihedral angles under compression, it is found that HMX molecules in HMX/DMI cocrystal are seriously distorted. In addition, as the pressure increases, the band gap decreases gradually, which suggests that HMX/DMI cocrystal is becoming more metallic. Some important intermolecular interactions between HMX and DMI are also observed in the density of states spectrum. Finally, its thermodynamic properties were characterized, and the results show that HMX/DMI cocrystal is more easily formed in the low pressure.
Authors:
 [1] ; ;  [2]
  1. Institute of Applied Physics, Zhejiang Wanli University, 8 Qianhu South Road, Ningbo 315101 (China)
  2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094 (China)
Publication Date:
OSTI Identifier:
22273617
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BOND ANGLE; BOND LENGTHS; COMPRESSION; CRYSTAL STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL METHOD; ENERGY-LEVEL DENSITY; IMIDAZOLES; LATTICE PARAMETERS; PRESSURE DEPENDENCE; THERMODYNAMIC PROPERTIES