Force-field derivation and atomistic simulation of HMX-TATB-graphite mixture explosives

We have studied the interfaces between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) and graphite, where the former is a sensitive explosive, the middle one is an insensitive explosive and the latter is a desensitizer. The force-field across the interfaces is obtained by ab initio calculation and least-squares optimization. We use this force-field to simulate the breaking and deformation processes of the HMX-TATB-graphite interface and polycrystal systems. The breaking, coating and plasticizing properties are discussed. A set of mechanical parameters for the mixture explosives is obtained.