Accurately predicting the structure, density, and hydrostatic compression of crystalline β-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane based on its wave-function–based potential
State Key Laboratory of Explosion Science and Technology, Beijing Institute of technology - Beijing 100081, China
Accepted: 11 July 2011
A wave-function–based intermolecular potential of the β phase 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) molecule has been constructed from first principles using the Williams-Stone-Misquitta method and the symmetry-adapted perturbation theory. Using the potential and its derivatives, we have accurately predicted not only the structure and lattice energy of the crystalline β-HMX at 0 K, but also its densities at temperatures of 0–403 K within an accuracy of 1% of density. The calculated densities at pressures within 0–6 GPa excellently agree with the results from the experiments on hydrostatic compression.
PACS: 34.20.Gj – Intermolecular and atom-molecule potentials and forces / 61.50.Ah – Theory of crystal structure, crystal symmetry; calculations and modeling / 65.40.De – Thermal expansion; thermomechanical effects
© EPLA, 2011