Abstract
The mechanical response of cyclotrimethylene trinitramine (RDX) under pressure loading is closely correlated with the structural deformation and chemical decomposition. The structural, hydrogen bonds (HBs) and mechanical properties of α-RDX under hydrostatic compression between 0 and 4 GPa have been studied using dispersion corrected density functional theory (DFT-D). The oxygen atoms in the E branch (AAE configuration) form important intermolecular HBs with pressure increasing, wherein the bond order of the HB marked as O3∙∙∙H5-C3 reaches up to 0.0716 (∼1.8 times of the intramolecular bonds) at 4 GPa. This HB directly prompts the pressure-dependent increase of Young’s modulus in y direction. α-RDX keeps mechanically stable below 4 GPa, while it shows a pressure-induced ductility owing to deformation tendency in (010) plane (i.e., ac plane). Finally, the pressure-dependent anisotropy, sound velocities and Debye temperature are also discussed based on the calculated mechanical moduli.
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