A mechanism of explosive decomposition during plastic deformation of high explosive crystals was developed. Plastic deformation proceeds through the formation and motion of dislocations, which form shear bands. The mechanism consisted of two stages: shear band ignition and burning. The first reaction was decomposition of the explosive molecules in the core of a dislocation during its motion. The density functional theory quantum mechanical method was used to study the physics of this process. The constitutive equations for its description were given. The burning stage represented the process of surface burning of explosive between ignited shear bands. This physical model of the dislocation mechanism was transformed into a numerical model, which was incorporated into a hydrodynamic computer code. The test simulations demonstrated the predictive power of this dislocation model.

Numerical Model for Dislocation Mechanism of Detonation. V.Y.Klimenko, I.Y.Kozyreva: Journal of Energetic Materials, 2010, 28[1], 249-62