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In recent years, H2O2 as an excellent rocket propellant has been widely studied. Herein, the initial decomposition mechanism of H2O2 is studied in detail by molecular dynamics simulation based on density functional theory. It is found that when the energy input to H2O2 is low, the mechanism of intermolecular hydrogen transfer is dominant. With the increase of input energy, the breaking of O–O becomes...
The structures, phase transition, mechanical properties, dynamic stability, and electronic properties of SnO polymorphs (α, γ, herzenbergite, B1, and B2 phases) under pressure have been studied using the first‐principles calculations. The obtained structural parameters are in agreement with the available data. According to the enthalpy–pressure curves of SnO, the pressure‐induced phase transitions...