ReaxFF-low-gradient
reactive force field with CHONAl parameters
is used to simulate thermal decomposition of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane
(HMX) and AlH
3
composite. Perfect AlH
3
and surface-passivated
AlH
3
particles were constructed to mix with HMX. The simulation
results indicate HMX is adsorbed on the surface of particles to form
O–Al and N–Al bonds. The decomposition of HMX and AlH
3
composite is an exothermic reaction without energy barrier,
but the decomposition of pure HMX needs to overcome the energy barrier
of 133.57 kcal/mol. Active nano-AlH
3
causes HMX to decompose
rapidly at low temperature, and the primary decomposition pathway
is the rupture of N–O and C–N bonds. Adiabatic simulation
shows that the energy release and temperature increase of HMX/AlH
3
is much larger than those of the HMX system. Surface-passivated
AlH
3
particles only affect the initial decomposition rate
of HMX. In HMX and AlH
3
composites, the strong attraction
of Al in AlH
3
to O and the activation of the intermediate
reaction by H
2
cause HMX to decompose rapidly. The final
decomposition products of pure HMX are H
2
O, N
2
, and CO
2
, and those of HMX/AlH
3
are H
2
O, N
2
, and Al-containing clusters dominated by
C–Al. The final gas production shows that the specific impulse
of HMX/AlH
3
is larger than that of HMX.