Abstract
The equation of states (EOS) of high energy explosive HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) has been studied by using the first principle method. Our results include the lattice constants, elastic constants, and the dependence of total energy and pressure on volume for β- and δ-HMX. The calculated elastic constants and the pressure-volume relationship of β-HMX are also compared with the experimental values. The theoretical tensile experiments are implemented on the β-HMX. The atomic-scale analysis displays that the fracture originates from the intermolecule of HMX and is possibly due to the weak interaction of intermolecules.
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Chen, J., Long, Y., Liu, Y. et al. The first-principle study on the equation of state of HMX under high pressure. Sci. China Phys. Mech. Astron. 54, 831–835 (2011). https://doi.org/10.1007/s11433-011-4321-1
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DOI: https://doi.org/10.1007/s11433-011-4321-1