Thermal stability and pressure-dependent changes are key to molecular crystals their properties. The determination of thermal properties from ab initio methods is, however, a challenging task. While the low-frequency phonon spectrum related intermolecular vibrations remains difficult describe, Quasi-Harmonic Approximation (QHA) also induces for significant volume deviation, which makes behavior...

Detonation performance experiments and modeling are reported for the explosive PBX 9701, which is composed of 97% 3,3’-diamino-4,4’-azoxyfurazan (DAAF) 3% vinylidene fluoride-chlorotrifluoroethylene copolymer (Kel-F 800) binder by weight. 9701 a newly developed reduced-sensitivity with increased relative to triaminotrinitrobenzene or TATB-based 9502 while still retaining low sensitivity mechani...