A first-principles investigation of the equation of states and molecular "weak spots" of $\beta$-cyclotetramethylene tetranitramine (HMX)

Qing Peng, Suvranu De

We investigate the equation of states of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation base…