Structure, equation of state and elasticity of crystalline HNIW by molecular dynamics simulations

We have performed theoretical investigations on the structure, equation of state (EOS), elasticity, and mechanical properties of 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurzitane (HNIW) energetic material by molecular dynamics (MD) simulations. The lattice parameters and equations of state of the four polymorphs (ε-, γ-, β-, and α-HNIW) under high pressure are calculated. Our calculated results agree with the previous experiments and theoretical calculations. Meanwhile, the elastic constants and some other mechanical properties of the most stable ε-HNIW under high pressure and temperature are predicted successfully.