Artificial intelligence approaches for materials-by-design of energetic materials: state-of-the-art, challenges, and future directions

Energetic materials (EM) cover a wide spectrum of propellants, pyrotechnics, and explosives and are key components in military applications for propulsion and munition systems and in civilian applications such as construction and mining [1]. Heterogenous/composite EMs have complex microstructures which significantly influence--along with chemistry--the property and performance of these materials [2-8]. There is increasing research interest in controlling the microstructure of EM, to engineer their properties and performance for targeted functional specificity [9-10]. EMs are typically solid-solid composites of organic energetic crystals (commonly CHNO compounds), inclusions (i.e., metals, nanoparticles), and plastic binders. The CHNO materials are commonly categorized based on how sensitive they are to an external load/mechanical insult. They can range f rom'insensitive' (such as TATB - based EMs [11]) to'highly sensitive' (PETN-based EMs [12-13]) with others such as HMX, CL-20, and RDX ranging in between [14]. The sensitivity is closely connected with the molecular structure of these species of EMs within the CHNO family. However, when they are formed into propellants and explosives, the sensitivity is also impacted by the physical structure, composition, and formulation of the material mixtures, as reviewed by Handley et al. [1]. In other words, the design of a mixture and its microstructure can define the overall properties and performance characteristics of formed EM, thus opening the possibility of systematic methods to engineer materials by their design.