CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX

We always pursue improved energetic performances such as high formation enthalpies, moderate sensitivities and stabilities for all energetic compounds. 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) is a very classic high-energy explosive which has been applied in both military and civilian fields broadly, whose combustion properties can be enhanced by introducing hydrogen-storage compounds such as Lithium amidoborane (LAB). Here we apply CPMD method to study how LAB affects a traditional nitramine explosive (RDX) in a simulated detonation. The theoretical results show there are abundant exothermic reactions caused by the introduction of LAB, which suggests hydrogen-storage material is a prospective assistant ingredient for composite explosives.