Differential corrosion behavior of 3-nitro-1,2,4-triazole-5-one (NTO) and ammonium perchlorate (AP): Insights from experiments and simulations

This study investigates the corrosion mechanism of carbon steel (CS) induced by high-energy density materials (HEDMs), NTO and AP. CS exhibited corrosion rates of 1.314 mm/y and 8.690 mm/y when exposed to NTO and AP powders, respectively. However, these rates shifted to 9.050 mm/y for NTO and 3.597 mm/y for AP in solution. Experiments combining grand canonical Monte Carlo (GCMC) and ab initio molecular dynamics (AIMD) simulations demonstrate AP's greater susceptibility to hygroscopicity, establishing a corrosive environment. CS maintains an unabated corrosion rate as Cl^- from AP reduction damages corrosion products. Conversely, NTO's compact corrosion products effectively delay CS corrosion.