This paper presents results of first-principles density functional calculations of the equation of state (EOS) of PETN-I and P-HMX. The isotropic EOS for hydrostatic compression has been extended to include uniaxial compressions in the [100], [010], [001], [110], [101], [Oil], and [111] directions up to compression ratio VAAQ = 0.70. Equilibrium properties, including lattice parameters and elas...

A fully physically-based thermodynamic and kinetic model of the β ↔ δ phase transformation in energetic crystal HMX crystal embedded in polymeric binder is developed. It is based on a new nucleation mechanism via melt mediated nano-cluster transformation and the recently formulated growth mechanism via internal stress-induced virtual melting. During the nucleation, nano-sized clusters of β phas...

The band structure, total density of states, and atomic orbit projected states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that is equipped with a direct gap interactions between HMX NMP molecules are rather weak. O orbits hybridize H orbits, parts charge transform from atoms analyzing DOS. possesses three types intermolecula...

Density functional theory (DFT) was used to understand the shock sensitivity on the properties of high energy density materials (HEDMs) using 1-(2-nitro2-azapropyl)-5H-tetrazole as a test molecule due to its small size and similar explosive properties to more common explosive compounds such as hexahydro-1,3,5-trinitro1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetraazocine (HMX)....