We report here the predictions on anisotropy of shock sensitivity and of chemical process initiation in single crystal beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX) using compressive shear reactive dynamics (CS-RD) model with ReaxFF-lg reactive force field. Analysis of resolved shear stress induced by uniaxial compression along three shock directions normal to (110), (011), and (010) planes leads to identify eight slip systems as candidates for shear deformation. For each of the eight slip systems, non-equilibrium reactive dynamics simulations were carried out to determine thermal, mechanical, and chemical responses to shear deformation. Shock direction normal to (010) plane exhibits large shear stress barriers arising from steric hindrance between molecules of adjacent layers leading to local dramatic energy and temperature increases under shear flow that in turn accelerate chemical bond breaking and initial product formation processes, promoting further molecular decomposition and eventually transition to detonation. This suggests that single crystal beta-HMX is sensitive to shocks in direction normal to (010) plane. Shock directions normal to (110) and (011) planes reveal significantly less steric hindrance, leading to more modest energy and temperature increases followed by slower chemical reaction initiation. Thus, shock directions normal to (110) and (011) planes are less sensitive than shock direction normal to (010) plane, which agree with interpretations from currently available plate impact experiments on HMX. This validation of CS-RD and ReaxFF for characterizing sensitivity of single crystal energetic materials indicates that these methods can be applied to study sensitivity for more complex polymer bonded explosives and solid composite propellants having complex microstructures, corrugated interfaces, as well as defects. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729114]
