First-principles studies of hydrostatic and uniaxial compression of a new energetic material -- an energetic nitrate ester

Density functional theory calculations with an empirical vdW correction were performed on a new energetic material (EM), a nitrate ester, that was recently synthesized by Chavez \textit{et al}. [Angew. Chem. Int. Ed. \textbf{47}, 8307 (2008)]. This EM was shown to have physical properties superior to another nitrate ester, PETN. The equilibrium structure was calculated by vdW-DFT in excellent agreement with experiment (to within about 0.1{\%} of the equilibrium volume of the unit cell). From the hydrostatic-compression simulation, the isothermal EOS and bulk modulus were predicted prior to any known experimental results. In addition, uniaxial compressions were simulated in the $<$100$>$, $<$010$>$, $<$001$>$, $<$110$>$, $<$101$>$, $<$011$>$, and $<$111$>$ directions to examine the anisotropic quality of the constitutive relationships. The calculated physical properties of the nitrate ester at extreme conditions are compared with other important energetic materials.